Hmdb loader

Showing metabocard for 7,8-Dihydropteroic acid (HMDB0001412)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2020-05-11 16:50:47 UTC
HMDB IDHMDB0001412
Secondary Accession Numbers
  • HMDB01412
Metabolite Identification
Common Name7,8-Dihydropteroic acid
DescriptionIn the mammalian host, dihydrofolate biosynthesis occurs via the reduction of folic acid, whereas in plasmodia (e.g. Plasmodium berghei, a malaria parasite) the biosynthesis of 7,8-dihydropteroate, an intermediate product in dihydrofolate synthesis, occurs via the enzymic catalysis of the reaction of 2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine pyrophosphate with p-aminobenzoate. Malaria parasites synthesize their folate cofactors de novo and the antimalarial action of sulfonamides is due to their inhibiting the plasmodial dihydropteroate synthesis. The enzymes 6-hydroxymethylpterin pyrophosphokinase (EC 2.7.6.3, HPPK) and dihydropteroate synthase (EC 2.5.1.15, DHPS) catalyze sequential steps in folate biosynthesis. They are present in microorganisms but absent in mammals and therefore are especially suitable targets for antimicrobials. Sulfa drugs (sulfonamides and sulfones) currently are used as antimicrobials targeting DHPS, although resistance to these drugs is increasing. An NADPH-coupled microplate photometric assay could be used for rapid screening of chemical libraries for novel inhibitors of folate biosynthesis as the first step in developing new antimicrobial drugs targeting the folate biosynthetic pathway; in the microplate, the product of the DHPS reaction, 7,8-dihydropteroic acid, is reduced to tetrahydropteroate by excess dihydrofolate reductase (DHFR) using the cofactor NADPH (PMID: 17134675 , 4354403 , 3546688 ).
Structure
Data?1589215847
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001412 (7,8-Dihydropteroic acid)


  Mrv1652309042000222D          

 23 25  0  0  0  0            999 V2000
   -2.1993    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    0.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -1.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155   -1.2337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631    0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    0.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155    1.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292   -1.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    0.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142    1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142    2.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
Download

3D MOL for HMDB0001412 (7,8-Dihydropteroic acid)

HMDB0001412
     RDKit          3D
7,8-Dihydropteroic acid
 37 39  0  0  0  0  0  0  0  0999 V2000
    7.3258    0.5676    0.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474    0.3920   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -0.0648    0.7050 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.2346    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    0.0790   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    0.5477   -1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    0.8476   -2.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344    0.6886   -1.4237 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744   -0.0895   -1.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -0.5160   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -0.6751   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    0.1804    0.3685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    0.2314    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485    1.0359    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450    1.0712    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783    0.2831    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8313    0.3072   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4894    1.0443    0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4435   -0.4927   -1.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   -0.5193   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -0.5433   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -0.8807    1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -0.7106    1.4414 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -0.1288    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.4008   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0838    1.0526   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -1.7312   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -0.4443   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    0.7757    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    1.6680    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3568    1.6950    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6760   -1.4407   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153   -1.1401   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -1.1772   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -0.1812    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -1.9400    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340   -0.9583    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  1  0
  8  2  1  0
 21 13  1  0
 23  4  1  0
  1 24  1  0
  1 25  1  0
  8 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
 22 35  1  0
 22 36  1  0
 23 37  1  0
M  END
Download

3D SDF for HMDB0001412 (7,8-Dihydropteroic acid)


  Mrv1652309042000222D          

 23 25  0  0  0  0            999 V2000
   -2.1993    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    0.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -1.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155   -1.2337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631    0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    0.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155    1.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292   -1.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    0.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142    1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142    2.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001412

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)

> <INCHI_KEY>
WBFYVDCHGVNRBH-UHFFFAOYSA-N

> <FORMULA>
C14H14N6O3

> <MOLECULAR_WEIGHT>
314.2994

> <EXACT_MASS>
314.112738344

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.60301914773058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.26374587966666674

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.625756651743142

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.722559013545812

> <JCHEM_PKA_STRONGEST_BASIC>
1.7618126836811636

> <JCHEM_POLAR_SURFACE_AREA>
141.2

> <JCHEM_REFRACTIVITY>
93.10359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dihydropteroic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001412 (7,8-Dihydropteroic acid)

HMDB0001412
     RDKit          3D
7,8-Dihydropteroic acid
 37 39  0  0  0  0  0  0  0  0999 V2000
    7.3258    0.5676    0.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474    0.3920   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -0.0648    0.7050 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.2346    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    0.0790   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    0.5477   -1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    0.8476   -2.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344    0.6886   -1.4237 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744   -0.0895   -1.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -0.5160   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -0.6751   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    0.1804    0.3685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    0.2314    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485    1.0359    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450    1.0712    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783    0.2831    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8313    0.3072   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4894    1.0443    0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4435   -0.4927   -1.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   -0.5193   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -0.5433   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -0.8807    1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -0.7106    1.4414 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -0.1288    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.4008   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0838    1.0526   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -1.7312   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -0.4443   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    0.7757    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    1.6680    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3568    1.6950    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6760   -1.4407   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153   -1.1401   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -1.1772   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -0.1812    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -1.9400    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340   -0.9583    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  1  0
  8  2  1  0
 21 13  1  0
 23  4  1  0
  1 24  1  0
  1 25  1  0
  8 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
 22 35  1  0
 22 36  1  0
 23 37  1  0
M  END
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PDB for HMDB0001412 (7,8-Dihydropteroic acid)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -4.105   0.014   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.105  -1.526   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.768   0.798   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -5.442   0.777   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.761  -2.296   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      -5.442  -2.303   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.424   0.028   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -6.758   0.014   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -5.442   2.303   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.410  -1.526   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.758  -1.526   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.108   0.791   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -8.081  -2.275   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.227   0.024   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.226   2.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.893   3.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.559   2.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.559   0.796   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.892   0.026   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.226   0.796   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.560   3.107   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.560   4.647   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.894   2.337   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12   10                                                  
CONECT    8    4   11                                                       
CONECT    9    4                                                            
CONECT   10    5    7                                                       
CONECT   11    6   13    8                                                  
CONECT   12    7   14                                                       
CONECT   13   11                                                            
CONECT   14   12   18                                                       
CONECT   15   16   20   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   14                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   15   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END
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3D PDB for HMDB0001412 (7,8-Dihydropteroic acid)

COMPND    HMDB0001412
HETATM    1  N1  UNL     1       7.326   0.568   0.020  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.947   0.392  -0.216  1.00  0.00           C  
HETATM    3  N2  UNL     1       5.080  -0.065   0.705  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.770  -0.235   0.489  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.254   0.079  -0.772  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.132   0.548  -1.725  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.732   0.848  -2.878  1.00  0.00           O  
HETATM    8  N3  UNL     1       5.434   0.689  -1.424  1.00  0.00           N  
HETATM    9  N4  UNL     1       1.874  -0.090  -1.029  1.00  0.00           N  
HETATM   10  C5  UNL     1       1.060  -0.516  -0.168  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.416  -0.675  -0.508  1.00  0.00           C  
HETATM   12  N5  UNL     1      -1.192   0.180   0.369  1.00  0.00           N  
HETATM   13  C7  UNL     1      -2.597   0.231   0.279  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.349   1.036   1.102  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.745   1.071   0.996  1.00  0.00           C  
HETATM   16  C10 UNL     1      -5.378   0.283   0.047  1.00  0.00           C  
HETATM   17  C11 UNL     1      -6.831   0.307  -0.077  1.00  0.00           C  
HETATM   18  O2  UNL     1      -7.489   1.044   0.680  1.00  0.00           O  
HETATM   19  O3  UNL     1      -7.444  -0.493  -1.036  1.00  0.00           O  
HETATM   20  C12 UNL     1      -4.628  -0.519  -0.773  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.242  -0.543  -0.655  1.00  0.00           C  
HETATM   22  C14 UNL     1       1.468  -0.881   1.195  1.00  0.00           C  
HETATM   23  N6  UNL     1       2.858  -0.711   1.441  1.00  0.00           N  
HETATM   24  H1  UNL     1       7.860  -0.129   0.560  1.00  0.00           H  
HETATM   25  H2  UNL     1       7.807   1.401  -0.349  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.084   1.053  -2.182  1.00  0.00           H  
HETATM   27  H4  UNL     1      -0.716  -1.731  -0.319  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.557  -0.444  -1.573  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.718   0.776   1.083  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.878   1.668   1.858  1.00  0.00           H  
HETATM   31  H8  UNL     1      -5.357   1.695   1.630  1.00  0.00           H  
HETATM   32  H9  UNL     1      -7.676  -1.441  -0.770  1.00  0.00           H  
HETATM   33  H10 UNL     1      -5.115  -1.140  -1.519  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.659  -1.177  -1.304  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.891  -0.181   1.877  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.175  -1.940   1.434  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.234  -0.958   2.406  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    5    5   23
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   26
CONECT    9   10   10
CONECT   10   11   22
CONECT   11   12   27   28
CONECT   12   13   29
CONECT   13   14   14   21
CONECT   14   15   30
CONECT   15   16   16   31
CONECT   16   17   20
CONECT   17   18   18   19
CONECT   19   32
CONECT   20   21   21   33
CONECT   21   34
CONECT   22   23   35   36
CONECT   23   37
END
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SMILES for HMDB0001412 (7,8-Dihydropteroic acid)

NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)CN2)C(=O)N1
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INCHI for HMDB0001412 (7,8-Dihydropteroic acid)

InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-(((2-Amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl)amino)benzoic acidChEBI
7,8-DihydropteroateChEBI
DihydropteroateChEBI
DihydropteroinsaeureChEBI
4-(((2-Amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl)amino)benzoateGenerator
Dihydropteroic acidGenerator
4-[[(2-Amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl]amino]-benzoateHMDB
4-[[(2-Amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl]amino]-benzoic acidHMDB
4-[[(2-Amino-3,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl]amino]-benzoateHMDB
4-[[(2-Amino-3,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl]amino]-benzoic acidHMDB
DihydropterateHMDB
H2PteHMDB
p-[[(2-Amino-7,8-dihydro-4-hydroxy-6-pteridinyl)methyl]amino]-benzoateHMDB
p-[[(2-Amino-7,8-dihydro-4-hydroxy-6-pteridinyl)methyl]amino]-benzoic acidHMDB
Chemical FormulaC14H14N6O3
Average Molecular Weight314.2994
Monoisotopic Molecular Weight314.112738344
IUPAC Name4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoic acid
Traditional Name7,8-dihydropteroic acid
CAS Registry Number2134-76-1
SMILES
NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)CN2)C(=O)N1
InChI Identifier
InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)
InChI KeyWBFYVDCHGVNRBH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentPterins and derivatives
Alternative Parents
Substituents
  • Pterin
  • Aminobenzoic acid
  • Aminobenzoic acid or derivatives
  • Benzoic acid or derivatives
  • Benzoic acid
  • Benzoyl
  • Aniline or substituted anilines
  • Phenylalkylamine
  • Hydroxypyrimidine
  • Secondary aliphatic/aromatic amine
  • Monocyclic benzene moiety
  • Pyrimidine
  • Benzenoid
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Amino acid
  • Ketimine
  • Azacycle
  • Secondary amine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic nitrogen compound
  • Imine
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP-0.21ALOGPS
logP-0.26ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)4.72ChemAxon
pKa (Strongest Basic)1.76ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area141.2 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity93.1 m³·mol⁻¹ChemAxon
Polarizability31.6 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+172.55231661259
DarkChem[M-H]-172.36231661259
AllCCS[M+H]+172.42832859911
AllCCS[M-H]-173.01932859911
DeepCCS[M+H]+172.96530932474
DeepCCS[M-H]-170.60730932474
DeepCCS[M-2H]-203.99430932474
DeepCCS[M+Na]+179.22130932474
AllCCS[M+H]+172.432859911
AllCCS[M+H-H2O]+169.232859911
AllCCS[M+NH4]+175.432859911
AllCCS[M+Na]+176.332859911
AllCCS[M-H]-173.032859911
AllCCS[M+Na-2H]-172.632859911
AllCCS[M+HCOO]-172.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7,8-Dihydropteroic acidNC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)CN2)C(=O)N14416.9Standard polar33892256
7,8-Dihydropteroic acidNC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)CN2)C(=O)N13449.8Standard non polar33892256
7,8-Dihydropteroic acidNC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)CN2)C(=O)N13942.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7,8-Dihydropteroic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)[NH]C3=O)NC2)C=C13498.5Semi standard non polar33892256
7,8-Dihydropteroic acid,1TMS,isomer #2C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)[NH]13743.4Semi standard non polar33892256
7,8-Dihydropteroic acid,1TMS,isomer #3C[Si](C)(C)N(CC1=NC2=C(N=C(N)[NH]C2=O)NC1)C1=CC=C(C(=O)O)C=C13552.2Semi standard non polar33892256
7,8-Dihydropteroic acid,1TMS,isomer #4C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N)[NH]C2=O3464.8Semi standard non polar33892256
7,8-Dihydropteroic acid,1TMS,isomer #5C[Si](C)(C)N1C(N)=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C1=O3664.2Semi standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #1C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C)C=C3)CN2)C(=O)[NH]13489.8Semi standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #1C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C)C=C3)CN2)C(=O)[NH]13337.3Standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #1C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C)C=C3)CN2)C(=O)[NH]15906.5Standard polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #10C[Si](C)(C)N(CC1=NC2=C(N=C(N)[NH]C2=O)N([Si](C)(C)C)C1)C1=CC=C(C(=O)O)C=C13296.2Semi standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #10C[Si](C)(C)N(CC1=NC2=C(N=C(N)[NH]C2=O)N([Si](C)(C)C)C1)C1=CC=C(C(=O)O)C=C13341.9Standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #10C[Si](C)(C)N(CC1=NC2=C(N=C(N)[NH]C2=O)N([Si](C)(C)C)C1)C1=CC=C(C(=O)O)C=C15084.0Standard polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #11C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N)N([Si](C)(C)C)C2=O3418.0Semi standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #11C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N)N([Si](C)(C)C)C2=O3321.1Standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #11C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N)N([Si](C)(C)C)C2=O5280.6Standard polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)[NH]C3=O)NC2)[Si](C)(C)C)C=C13348.8Semi standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)[NH]C3=O)NC2)[Si](C)(C)C)C=C13192.0Standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)[NH]C3=O)NC2)[Si](C)(C)C)C=C15128.9Standard polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)N([Si](C)(C)C)C3=O)NC2)C=C13480.7Semi standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)N([Si](C)(C)C)C3=O)NC2)C=C13193.3Standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)N([Si](C)(C)C)C3=O)NC2)C=C15359.1Standard polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #4C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)[NH]C3=O)N([Si](C)(C)C)C2)C=C13263.9Semi standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #4C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)[NH]C3=O)N([Si](C)(C)C)C2)C=C13249.7Standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #4C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)[NH]C3=O)N([Si](C)(C)C)C2)C=C15119.8Standard polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #5C[Si](C)(C)N(C1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)[NH]1)[Si](C)(C)C3570.8Semi standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #5C[Si](C)(C)N(C1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)[NH]1)[Si](C)(C)C3336.5Standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #5C[Si](C)(C)N(C1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)[NH]1)[Si](C)(C)C5907.7Standard polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #6C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)N1[Si](C)(C)C3648.7Semi standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #6C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)N1[Si](C)(C)C3358.9Standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #6C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)N1[Si](C)(C)C5854.7Standard polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #7C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C)CN2)C(=O)[NH]13526.3Semi standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #7C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C)CN2)C(=O)[NH]13356.7Standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #7C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C)CN2)C(=O)[NH]15879.6Standard polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #8C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2[Si](C)(C)C)C(=O)[NH]13479.0Semi standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #8C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2[Si](C)(C)C)C(=O)[NH]13395.8Standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #8C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2[Si](C)(C)C)C(=O)[NH]15579.2Standard polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #9C[Si](C)(C)N(CC1=NC2=C(N=C(N)N([Si](C)(C)C)C2=O)NC1)C1=CC=C(C(=O)O)C=C13478.5Semi standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #9C[Si](C)(C)N(CC1=NC2=C(N=C(N)N([Si](C)(C)C)C2=O)NC1)C1=CC=C(C(=O)O)C=C13236.8Standard non polar33892256
7,8-Dihydropteroic acid,2TMS,isomer #9C[Si](C)(C)N(CC1=NC2=C(N=C(N)N([Si](C)(C)C)C2=O)NC1)C1=CC=C(C(=O)O)C=C15308.4Standard polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)NC2)C=C13402.0Semi standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)NC2)C=C13356.5Standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)NC2)C=C15396.3Standard polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #10C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O3358.9Semi standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #10C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O3464.1Standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #10C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O5195.4Standard polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #11C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C)CN2)C(=O)N1[Si](C)(C)C3467.0Semi standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #11C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C)CN2)C(=O)N1[Si](C)(C)C3391.7Standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #11C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C)CN2)C(=O)N1[Si](C)(C)C5364.4Standard polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #12C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C3437.9Semi standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #12C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C3469.7Standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #12C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C5095.9Standard polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #13C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C)CN2[Si](C)(C)C)C(=O)[NH]13353.3Semi standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #13C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C)CN2[Si](C)(C)C)C(=O)[NH]13451.4Standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #13C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C)CN2[Si](C)(C)C)C(=O)[NH]15197.5Standard polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #14C[Si](C)(C)N(CC1=NC2=C(N=C(N)N([Si](C)(C)C)C2=O)N([Si](C)(C)C)C1)C1=CC=C(C(=O)O)C=C13306.7Semi standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #14C[Si](C)(C)N(CC1=NC2=C(N=C(N)N([Si](C)(C)C)C2=O)N([Si](C)(C)C)C1)C1=CC=C(C(=O)O)C=C13371.8Standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #14C[Si](C)(C)N(CC1=NC2=C(N=C(N)N([Si](C)(C)C)C2=O)N([Si](C)(C)C)C1)C1=CC=C(C(=O)O)C=C14883.1Standard polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #2C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C)C=C3)CN2)C(=O)N1[Si](C)(C)C3481.4Semi standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #2C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C)C=C3)CN2)C(=O)N1[Si](C)(C)C3341.0Standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #2C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C)C=C3)CN2)C(=O)N1[Si](C)(C)C5458.7Standard polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #3C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)CN2)C(=O)[NH]13327.0Semi standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #3C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)CN2)C(=O)[NH]13336.4Standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #3C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)CN2)C(=O)[NH]15461.8Standard polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #4C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C)C=C3)CN2[Si](C)(C)C)C(=O)[NH]13328.3Semi standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #4C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C)C=C3)CN2[Si](C)(C)C)C(=O)[NH]13373.0Standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #4C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C)C=C3)CN2[Si](C)(C)C)C(=O)[NH]15239.0Standard polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)N([Si](C)(C)C)C3=O)NC2)[Si](C)(C)C)C=C13304.2Semi standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)N([Si](C)(C)C)C3=O)NC2)[Si](C)(C)C)C=C13199.2Standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)N([Si](C)(C)C)C3=O)NC2)[Si](C)(C)C)C=C14898.8Standard polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)[NH]C3=O)N([Si](C)(C)C)C2)[Si](C)(C)C)C=C13125.4Semi standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)[NH]C3=O)N([Si](C)(C)C)C2)[Si](C)(C)C)C=C13281.4Standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)[NH]C3=O)N([Si](C)(C)C)C2)[Si](C)(C)C)C=C14697.9Standard polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #7C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)N([Si](C)(C)C)C3=O)N([Si](C)(C)C)C2)C=C13276.7Semi standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #7C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)N([Si](C)(C)C)C3=O)N([Si](C)(C)C)C2)C=C13249.3Standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #7C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)N([Si](C)(C)C)C3=O)N([Si](C)(C)C)C2)C=C14959.4Standard polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #8C[Si](C)(C)N(C1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C3540.9Semi standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #8C[Si](C)(C)N(C1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C3432.5Standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #8C[Si](C)(C)N(C1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C5495.1Standard polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #9C[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)NC1)C1=CC=C(C(=O)O)C=C13440.8Semi standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #9C[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)NC1)C1=CC=C(C(=O)O)C=C13408.9Standard non polar33892256
7,8-Dihydropteroic acid,3TMS,isomer #9C[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)NC1)C1=CC=C(C(=O)O)C=C15308.1Standard polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)NC2)[Si](C)(C)C)C=C13299.2Semi standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)NC2)[Si](C)(C)C)C=C13374.3Standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)NC2)[Si](C)(C)C)C=C14931.2Standard polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #10C[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N([Si](C)(C)C)C1)C1=CC=C(C(=O)O)C=C13292.4Semi standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #10C[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N([Si](C)(C)C)C1)C1=CC=C(C(=O)O)C=C13521.0Standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #10C[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N([Si](C)(C)C)C1)C1=CC=C(C(=O)O)C=C14781.9Standard polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #11C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C3340.1Semi standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #11C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C3468.3Standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #11C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C4684.0Standard polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)NC2)C=C13463.4Semi standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)NC2)C=C13397.6Standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)NC2)C=C14938.0Standard polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)N([Si](C)(C)C)C2)C=C13292.2Semi standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)N([Si](C)(C)C)C2)C=C13404.6Standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)N([Si](C)(C)C)C2)C=C14880.4Standard polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #4C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)CN2)C(=O)N1[Si](C)(C)C3339.1Semi standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #4C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)CN2)C(=O)N1[Si](C)(C)C3302.4Standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #4C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)CN2)C(=O)N1[Si](C)(C)C5006.5Standard polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #5C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C)C=C3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C3332.3Semi standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #5C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C)C=C3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C3354.4Standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #5C[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C)C=C3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C4788.7Standard polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #6C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)CN2[Si](C)(C)C)C(=O)[NH]13218.5Semi standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #6C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)CN2[Si](C)(C)C)C(=O)[NH]13345.6Standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #6C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)CN2[Si](C)(C)C)C(=O)[NH]14845.6Standard polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #7C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)N([Si](C)(C)C)C3=O)N([Si](C)(C)C)C2)[Si](C)(C)C)C=C13211.9Semi standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #7C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)N([Si](C)(C)C)C3=O)N([Si](C)(C)C)C2)[Si](C)(C)C)C=C13256.2Standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #7C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)N([Si](C)(C)C)C3=O)N([Si](C)(C)C)C2)[Si](C)(C)C)C=C14577.5Standard polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #8C[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)NC1)C1=CC=C(C(=O)O)C=C13433.4Semi standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #8C[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)NC1)C1=CC=C(C(=O)O)C=C13476.8Standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #8C[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)NC1)C1=CC=C(C(=O)O)C=C14782.3Standard polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #9C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O3399.9Semi standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #9C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O3536.9Standard non polar33892256
7,8-Dihydropteroic acid,4TMS,isomer #9C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O4732.0Standard polar33892256
7,8-Dihydropteroic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)NC2)[Si](C)(C)C)C=C13382.4Semi standard non polar33892256
7,8-Dihydropteroic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)NC2)[Si](C)(C)C)C=C13385.0Standard non polar33892256
7,8-Dihydropteroic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)NC2)[Si](C)(C)C)C=C14448.7Standard polar33892256
7,8-Dihydropteroic acid,5TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)N([Si](C)(C)C)C2)[Si](C)(C)C)C=C13240.0Semi standard non polar33892256
7,8-Dihydropteroic acid,5TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)N([Si](C)(C)C)C2)[Si](C)(C)C)C=C13433.3Standard non polar33892256
7,8-Dihydropteroic acid,5TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)N([Si](C)(C)C)C2)[Si](C)(C)C)C=C14482.1Standard polar33892256
7,8-Dihydropteroic acid,5TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)N([Si](C)(C)C)C2)C=C13377.4Semi standard non polar33892256
7,8-Dihydropteroic acid,5TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)N([Si](C)(C)C)C2)C=C13439.8Standard non polar33892256
7,8-Dihydropteroic acid,5TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)N([Si](C)(C)C)C2)C=C14456.8Standard polar33892256
7,8-Dihydropteroic acid,5TMS,isomer #4C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C3295.2Semi standard non polar33892256
7,8-Dihydropteroic acid,5TMS,isomer #4C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C3336.3Standard non polar33892256
7,8-Dihydropteroic acid,5TMS,isomer #4C[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C4385.3Standard polar33892256
7,8-Dihydropteroic acid,5TMS,isomer #5C[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N([Si](C)(C)C)C1)C1=CC=C(C(=O)O)C=C13371.9Semi standard non polar33892256
7,8-Dihydropteroic acid,5TMS,isomer #5C[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N([Si](C)(C)C)C1)C1=CC=C(C(=O)O)C=C13561.3Standard non polar33892256
7,8-Dihydropteroic acid,5TMS,isomer #5C[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N([Si](C)(C)C)C1)C1=CC=C(C(=O)O)C=C14308.8Standard polar33892256
7,8-Dihydropteroic acid,6TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)N([Si](C)(C)C)C2)[Si](C)(C)C)C=C13363.6Semi standard non polar33892256
7,8-Dihydropteroic acid,6TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)N([Si](C)(C)C)C2)[Si](C)(C)C)C=C13447.5Standard non polar33892256
7,8-Dihydropteroic acid,6TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)N([Si](C)(C)C)C2)[Si](C)(C)C)C=C14080.1Standard polar33892256
7,8-Dihydropteroic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)[NH]C3=O)NC2)C=C13736.5Semi standard non polar33892256
7,8-Dihydropteroic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)[NH]13919.8Semi standard non polar33892256
7,8-Dihydropteroic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N)[NH]C2=O)NC1)C1=CC=C(C(=O)O)C=C13771.4Semi standard non polar33892256
7,8-Dihydropteroic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N)[NH]C2=O3721.8Semi standard non polar33892256
7,8-Dihydropteroic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C1=O3872.2Semi standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CN2)C(=O)[NH]13882.1Semi standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CN2)C(=O)[NH]13764.2Standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CN2)C(=O)[NH]15808.1Standard polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N)[NH]C2=O)N([Si](C)(C)C(C)(C)C)C1)C1=CC=C(C(=O)O)C=C13741.0Semi standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N)[NH]C2=O)N([Si](C)(C)C(C)(C)C)C1)C1=CC=C(C(=O)O)C=C13707.1Standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N)[NH]C2=O)N([Si](C)(C)C(C)(C)C)C1)C1=CC=C(C(=O)O)C=C15033.0Standard polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O3896.7Semi standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O3721.2Standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O5167.5Standard polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)[NH]C3=O)NC2)[Si](C)(C)C(C)(C)C)C=C13793.5Semi standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)[NH]C3=O)NC2)[Si](C)(C)C(C)(C)C)C=C13565.8Standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)[NH]C3=O)NC2)[Si](C)(C)C(C)(C)C)C=C15045.5Standard polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)NC2)C=C13910.9Semi standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)NC2)C=C13596.8Standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)NC2)C=C15224.8Standard polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)[NH]C3=O)N([Si](C)(C)C(C)(C)C)C2)C=C13729.0Semi standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)[NH]C3=O)N([Si](C)(C)C(C)(C)C)C2)C=C13651.8Standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)[NH]C3=O)N([Si](C)(C)C(C)(C)C)C2)C=C15086.8Standard polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C3968.4Semi standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C3763.9Standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C5805.0Standard polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C4063.6Semi standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C3783.5Standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C5652.5Standard polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)CN2)C(=O)[NH]13920.1Semi standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)CN2)C(=O)[NH]13752.2Standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)CN2)C(=O)[NH]15765.6Standard polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]13881.3Semi standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]13831.6Standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]15536.0Standard polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)NC1)C1=CC=C(C(=O)O)C=C13940.1Semi standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)NC1)C1=CC=C(C(=O)O)C=C13628.2Standard non polar33892256
7,8-Dihydropteroic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)NC1)C1=CC=C(C(=O)O)C=C15141.8Standard polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)NC2)C=C13965.3Semi standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)NC2)C=C13943.4Standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)NC2)C=C15306.5Standard polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O3951.6Semi standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O4050.0Standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O5119.5Standard polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)CN2)C(=O)N1[Si](C)(C)C(C)(C)C4080.7Semi standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)CN2)C(=O)N1[Si](C)(C)C(C)(C)C3961.4Standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)CN2)C(=O)N1[Si](C)(C)C(C)(C)C5230.9Standard polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C4061.2Semi standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C4039.4Standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C4997.9Standard polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]13906.5Semi standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]14021.8Standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]15158.0Standard polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)N([Si](C)(C)C(C)(C)C)C1)C1=CC=C(C(=O)O)C=C13983.0Semi standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)N([Si](C)(C)C(C)(C)C)C1)C1=CC=C(C(=O)O)C=C13910.3Standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)N([Si](C)(C)C(C)(C)C)C1)C1=CC=C(C(=O)O)C=C14819.6Standard polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C4071.6Semi standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C3911.2Standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C5358.7Standard polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)CN2)C(=O)[NH]13878.7Semi standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)CN2)C(=O)[NH]13881.6Standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)CN2)C(=O)[NH]15420.4Standard polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]13894.9Semi standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]13955.8Standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]15236.3Standard polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)NC2)[Si](C)(C)C(C)(C)C)C=C13954.7Semi standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)NC2)[Si](C)(C)C(C)(C)C)C=C13738.5Standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)NC2)[Si](C)(C)C(C)(C)C)C=C14839.3Standard polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)[NH]C3=O)N([Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C13740.6Semi standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)[NH]C3=O)N([Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C13777.9Standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)[NH]C3=O)N([Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C14721.2Standard polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)N([Si](C)(C)C(C)(C)C)C2)C=C13942.4Semi standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)N([Si](C)(C)C(C)(C)C)C2)C=C13800.9Standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)N([Si](C)(C)C(C)(C)C)C2)C=C14922.2Standard polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4127.1Semi standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4028.0Standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=C(CNC3=CC=C(C(=O)O)C=C3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5308.9Standard polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)NC1)C1=CC=C(C(=O)O)C=C13985.6Semi standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)NC1)C1=CC=C(C(=O)O)C=C13978.1Standard non polar33892256
7,8-Dihydropteroic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)NC1)C1=CC=C(C(=O)O)C=C15189.2Standard polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)NC2)[Si](C)(C)C(C)(C)C)C=C14001.8Semi standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)NC2)[Si](C)(C)C(C)(C)C)C=C14076.8Standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)NC2)[Si](C)(C)C(C)(C)C)C=C14916.0Standard polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N([Si](C)(C)C(C)(C)C)C1)C1=CC=C(C(=O)O)C=C14022.6Semi standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N([Si](C)(C)C(C)(C)C)C1)C1=CC=C(C(=O)O)C=C14220.2Standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N([Si](C)(C)C(C)(C)C)C1)C1=CC=C(C(=O)O)C=C14764.8Standard polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C4154.2Semi standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C4171.6Standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C4659.2Standard polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)NC2)C=C14172.7Semi standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)NC2)C=C14126.1Standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)NC2)C=C14890.0Standard polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)N([Si](C)(C)C(C)(C)C)C2)C=C14001.9Semi standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)N([Si](C)(C)C(C)(C)C)C2)C=C14139.6Standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)N([Si](C)(C)C(C)(C)C)C2)C=C14895.4Standard polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)CN2)C(=O)N1[Si](C)(C)C(C)(C)C4119.0Semi standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)CN2)C(=O)N1[Si](C)(C)C(C)(C)C3999.0Standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)CN2)C(=O)N1[Si](C)(C)C(C)(C)C4961.8Standard polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C4117.9Semi standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C4062.1Standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C4792.3Standard polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]13930.9Semi standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]14050.8Standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]14893.7Standard polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)N([Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C14034.6Semi standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)N([Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C13932.9Standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)N([Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C14647.9Standard polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)NC1)C1=CC=C(C(=O)O)C=C14209.7Semi standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)NC1)C1=CC=C(C(=O)O)C=C14175.5Standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)NC1)C1=CC=C(C(=O)O)C=C14721.9Standard polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O4193.6Semi standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O4242.2Standard non polar33892256
7,8-Dihydropteroic acid,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)O)C=C2)=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O4694.8Standard polar33892256
7,8-Dihydropteroic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)NC2)[Si](C)(C)C(C)(C)C)C=C14244.5Semi standard non polar33892256
7,8-Dihydropteroic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)NC2)[Si](C)(C)C(C)(C)C)C=C14180.6Standard non polar33892256
7,8-Dihydropteroic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)NC2)[Si](C)(C)C(C)(C)C)C=C14572.5Standard polar33892256
7,8-Dihydropteroic acid,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)N([Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C14081.0Semi standard non polar33892256
7,8-Dihydropteroic acid,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)N([Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C14266.7Standard non polar33892256
7,8-Dihydropteroic acid,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)N([Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C14602.5Standard polar33892256
7,8-Dihydropteroic acid,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)N([Si](C)(C)C(C)(C)C)C2)C=C14262.3Semi standard non polar33892256
7,8-Dihydropteroic acid,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)N([Si](C)(C)C(C)(C)C)C2)C=C14277.0Standard non polar33892256
7,8-Dihydropteroic acid,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=NC3=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)N([Si](C)(C)C(C)(C)C)C2)C=C14581.2Standard polar33892256
7,8-Dihydropteroic acid,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C4205.6Semi standard non polar33892256
7,8-Dihydropteroic acid,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C4154.0Standard non polar33892256
7,8-Dihydropteroic acid,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C4524.4Standard polar33892256
7,8-Dihydropteroic acid,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N([Si](C)(C)C(C)(C)C)C1)C1=CC=C(C(=O)O)C=C14313.2Semi standard non polar33892256
7,8-Dihydropteroic acid,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N([Si](C)(C)C(C)(C)C)C1)C1=CC=C(C(=O)O)C=C14382.1Standard non polar33892256
7,8-Dihydropteroic acid,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CC1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N([Si](C)(C)C(C)(C)C)C1)C1=CC=C(C(=O)O)C=C14423.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dihydropteroic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fe0-0790000000-51d5d3b08e34c7becd272017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dihydropteroic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0v4l-2409000000-f79f449589d2247daeca2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dihydropteroic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dihydropteroic acid 10V, Positive-QTOFsplash10-016s-0595000000-4ed77e34023ff886c2a52015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dihydropteroic acid 20V, Positive-QTOFsplash10-004i-0940000000-de25deb5daf6b50a16a32015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dihydropteroic acid 40V, Positive-QTOFsplash10-01ti-0900000000-958eaaf4ee915da489c42015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dihydropteroic acid 10V, Negative-QTOFsplash10-03di-0169000000-2f49a3d279aabb04affa2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dihydropteroic acid 20V, Negative-QTOFsplash10-02tl-2392000000-9a4efdf541287a8562e52015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dihydropteroic acid 40V, Negative-QTOFsplash10-0006-9420000000-e5fb759142be19739bd52015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dihydropteroic acid 10V, Negative-QTOFsplash10-03di-0019000000-0ca8b4ed5ec637c71d372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dihydropteroic acid 20V, Negative-QTOFsplash10-0006-9231000000-4adcc7bed47beb3f3fb92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dihydropteroic acid 40V, Negative-QTOFsplash10-0006-9460000000-8c4fef4ee51806b3dc9e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dihydropteroic acid 10V, Positive-QTOFsplash10-014i-0209000000-907bcfac745eb62d4d422021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dihydropteroic acid 20V, Positive-QTOFsplash10-016r-0958000000-1babfb4ccb2f4798f7d12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dihydropteroic acid 40V, Positive-QTOFsplash10-06vr-0920000000-ccfcce4cf4171ef887fa2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030621
KNApSAcK IDC00007228
Chemspider ID165
KEGG Compound IDC00921
BioCyc ID7-8-DIHYDROPTEROATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6228
PubChem Compound170
PDB IDNot Available
ChEBI ID4581
Food Biomarker OntologyNot Available
VMH IDDHPT
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceBartels, Rainer; Bock, Lothar. Determination of pteroic acid by high-performance thin-layer chromatography. Contribution to the investigation of 7,8-dihydropteroate synthase. Journal of Chromatography (1994), 659(1), 185-9.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Fernley RT, Iliades P, Macreadie I: A rapid assay for dihydropteroate synthase activity suitable for identification of inhibitors. Anal Biochem. 2007 Jan 15;360(2):227-34. doi: 10.1016/j.ab.2006.10.036. Epub 2006 Nov 13. [PubMed:17134675 ]
  2. Ferone R: The enzymic synthesis of dihydropteroate and dihydrofolate by Plasmodium berghei. J Protozool. 1973 Aug;20(3):459-64. doi: 10.1111/j.1550-7408.1973.tb00926.x. [PubMed:4354403 ]
  3. De Benedetti PG, Iarossi D, Menziani C, Caiolfa V, Frassineti C, Cennamo C: Quantitative structure-activity analysis in dihydropteroate synthase inhibition by sulfones. Comparison with sulfanilamides. J Med Chem. 1987 Mar;30(3):459-64. doi: 10.1021/jm00386a004. [PubMed:3546688 ]

Enzymes

Enzyme Details
1. Folylpolyglutamate synthase, mitochondrial
General function:
Involved in tetrahydrofolylpolyglutamate synthase activity
Specific function:
Catalyzes conversion of folates to polyglutamate derivatives allowing concentration of folate compounds in the cell and the intracellular retention of these cofactors, which are important substrates for most of the folate-dependent enzymes that are involved in one-carbon transfer reactions involved in purine, pyrimidine and amino acid synthesis. Unsubstitued reduced folates are the preferred substrates. Metabolizes methotrexate (MTX) to polyglutamates.
Gene Name:
FPGS
Uniprot ID:
Q05932
Molecular weight:
59173.37
Reactions
Adenosine triphosphate + 7,8-Dihydropteroic acid + L-Glutamic acid → ADP + Phosphate + Dihydrofolic aciddetails