Hmdb loader

Showing metabocard for Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA (HMDB0006260)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-22 20:09:16 UTC
Update Date2022-03-07 02:49:30 UTC
HMDB IDHMDB0006260
Secondary Accession Numbers
  • HMDB06260
Metabolite Identification
Common NameTrans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA
DescriptionTrans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-coa, also known as TChpCoA or TCHPcoenzyme A, is classified as a member of the very long-chain 2-enoyl coas. Very long-chain 2-enoyl CoAs are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of at least 22 carbon atoms. Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-coa is considered to be a practically insoluble (in water) and an extremely strong acidic compound. Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-coa can be found anywhere throughout a human cell.
Structure
Data?1582752377
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006260 (Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA)


  Mrv1652305171800212D          

 73 75  0  0  0  0            999 V2000
  -19.1865    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4720    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7575    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7575    2.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4720    3.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1865    2.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9009    3.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6154    2.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6154    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3299    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3299    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 72 58  1  0  0  0  0
 73 58  1  0  0  0  0
M  END
Download

3D MOL for HMDB0006260 (Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA)

HMDB0006260
     RDKit          3D
Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA
141143  0  0  0  0  0  0  0  0999 V2000
   22.4553    0.0067    2.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1195   -0.0745    2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9241    0.9794    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9203    1.8646    1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6671    2.9196    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4093    2.9134   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4156    2.0855   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2524    0.8453    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0899    0.9284    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2625   -0.4062    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006260 (Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA)


  Mrv1652305171800212D          

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 71 47  1  0  0  0  0
 72 58  1  0  0  0  0
 73 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006260

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC=CCC=CCC=CCC=CCC=CCC=CCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C45H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)

> <INCHI_KEY>
NVOWZIBKQIWTDG-UHFFFAOYSA-N

> <FORMULA>
C45H68N7O17P3S

> <MOLECULAR_WEIGHT>
1104.05

> <EXACT_MASS>
1103.360525926

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
109.94241988150716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tetracosa-2,6,9,12,15,18,21-heptaenoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
2.214485581852037

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398175

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.63

> <JCHEM_REFRACTIVITY>
281.2488000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tetracosa-2,6,9,12,15,18,21-heptaenoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006260 (Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA)

HMDB0006260
     RDKit          3D
Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA
141143  0  0  0  0  0  0  0  0999 V2000
   22.4553    0.0067    2.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1195   -0.0745    2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9241    0.9794    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9203    1.8646    1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6671    2.9196    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4093    2.9134   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4156    2.0855   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2524    0.8453    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0899    0.9284    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0845    0.1066    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8643   -1.0568    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6067   -0.9494   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6310   -0.9550   -1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4383   -0.8612   -2.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2109   -0.7816   -1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4054    0.2331   -1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1945    0.6519   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6147   -0.0729    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9879   -1.0875    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1184   -1.6147    1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979   -0.9013    1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -1.4720    3.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725   -2.1223    2.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -2.4626    1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -2.1201    0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -3.4463    2.0736 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -3.9276    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655   -2.8751   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -2.4071    0.3349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009   -1.4325   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -0.8905   -1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -1.0316    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   -0.0549   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986    0.2190    0.4087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    1.1085   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8555    1.6601   -1.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393    1.3688    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2489    0.6661    1.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5808    0.8163   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7798    1.1547    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4169   -0.6947   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7575    1.3591   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8960    0.8630   -2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9536    1.5548   -3.6082 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.8080    3.0321   -3.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6923    0.9058   -4.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3847    1.0750   -4.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9924   -0.3725   -3.7253 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.8983   -0.9719   -4.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7132   -1.4467   -3.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7917   -0.1875   -2.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1107   -0.6202   -2.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7362   -0.4031   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0502   -0.8096   -0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8581    0.2369   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0565   -0.1003    0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1172    0.7511    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0843    0.1418    0.9532 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6171   -1.0859    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1948   -2.0990    2.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5031   -1.9201    2.5404 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4759   -3.2237    2.2116 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2343   -3.3440    1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6655   -2.3499    0.9880 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3461   -1.2180    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9512    1.1391    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7057    0.5076    1.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6733    1.0386   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8790    1.8132   -1.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7563    3.0308   -1.9040 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.4387    2.7368   -1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4770    3.2056   -3.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3659    4.5440   -1.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4123   -0.6384    3.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2625   -0.4062    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7037    1.0082    3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9583   -1.0816    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3512    0.0361    3.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5759    1.0469    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3053    1.7690    2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5288    2.9698   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7128    3.9110    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3223    3.8263   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5373    2.3512   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1149    0.4476    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9541    0.0320   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1070    1.7643    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2733    0.3190    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6606   -1.3221   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7423   -1.9523    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6950   -0.8690    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6232   -1.0337   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2994   -1.7734   -3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4382   -0.0039   -3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1292   -1.6172   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7293    1.0104   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2552    1.7818   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552    0.7283   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5834    0.3584    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260   -1.6419    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6804   -1.5693    2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9111   -2.7143    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264   -0.9335    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0502    0.1633    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4490   -1.3139    4.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -2.4503    3.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425   -4.3858   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -4.7919    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303   -1.9897   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903   -3.2154   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -2.8297    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463   -1.9421    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -0.5875    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535    0.9147   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   -0.4841   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899   -0.2403    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5119    2.4337    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259    1.2349    2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7273    0.9119    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7709    2.2596    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7203    0.6181    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9655   -0.9472    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033   -1.0234   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3916   -1.2310   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8007    2.4591   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8818    1.0362   -2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8920   -0.0374   -4.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8530   -2.3065   -3.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6524    0.0387   -3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -20.6783   -2.0055    3.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7384   -4.2916    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3145    2.1686    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0574    0.9617    2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7952    1.3197    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5951    3.6748   -3.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6193    4.3953   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
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 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
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 17 18  1  0
 18 19  2  3
 19 20  1  0
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 22 23  2  3
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  2 78  1  0
  3 79  1  0
  4 80  1  0
  5 81  1  0
  5 82  1  0
  6 83  1  0
  7 84  1  0
  8 85  1  0
  8 86  1  0
  9 87  1  0
 10 88  1  0
 11 89  1  0
 11 90  1  0
 12 91  1  0
 13 92  1  0
 14 93  1  0
 14 94  1  0
 15 95  1  0
 16 96  1  0
 17 97  1  0
 17 98  1  0
 18 99  1  0
 19100  1  0
 20101  1  0
 20102  1  0
 21103  1  0
 21104  1  0
 22105  1  0
 23106  1  0
 27107  1  0
 27108  1  0
 28109  1  0
 28110  1  0
 29111  1  0
 32112  1  0
 32113  1  0
 33114  1  0
 33115  1  0
 34116  1  0
 37117  1  0
 38118  1  0
 40119  1  0
 40120  1  0
 40121  1  0
 41122  1  0
 41123  1  0
 41124  1  0
 42125  1  0
 42126  1  0
 46127  1  0
 50128  1  0
 52129  1  0
 52130  1  0
 53131  1  0
 55132  1  0
 57133  1  0
 61134  1  0
 61135  1  0
 63136  1  0
 66137  1  0
 67138  1  0
 68139  1  0
 72140  1  0
 73141  1  0
M  END
Download

PDB for HMDB0006260 (Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0     -35.815   3.784   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -34.481   3.014   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -33.147   3.784   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -33.147   5.324   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -34.481   6.094   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -35.815   5.324   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -37.148   6.094   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -38.482   5.324   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -38.482   3.784   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -39.816   3.014   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -39.816   1.474   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -38.482   0.704   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -38.482  -0.836   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -37.148  -1.606   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -35.815  -0.836   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -34.481  -1.606   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -33.147  -0.836   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -33.147   0.704   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -31.814   1.474   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -31.814   3.014   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -30.480   3.784   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -30.480   5.324   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -29.146   6.094   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -29.146   7.634   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -30.480   8.404   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0     -27.813   8.404   0.000  0.00  0.00           S+0
HETATM   27  C   UNK     0     -26.479   7.634   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -25.145   8.404   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0     -23.812   7.634   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0     -22.478   8.404   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -22.478   9.944   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -21.144   7.634   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -19.811   8.404   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0     -18.477   7.634   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0     -17.143   8.404   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -17.143   9.944   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -15.810   7.634   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -15.810   6.094   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -14.476   8.404   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.706   7.070   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -15.246   9.737   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.142   9.174   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -11.809   8.404   0.000  0.00  0.00           O+0
HETATM   44  P   UNK     0     -10.475   9.174   0.000  0.00  0.00           P+0
HETATM   45  O   UNK     0      -9.705   7.840   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.141   9.944   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0      -7.807   9.174   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0      -8.577   7.840   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.474   8.404   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.140   9.174   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.806   8.404   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.400   9.030   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.369   7.886   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.139   6.552   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.513   5.145   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.645   6.872   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.790   5.842   0.000  0.00  0.00           O+0
HETATM   58  P   UNK     0      -6.255   6.318   0.000  0.00  0.00           P+0
HETATM   59  O   UNK     0      -5.779   7.782   0.000  0.00  0.00           O+0
HETATM   60  N   UNK     0       0.162   8.047   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       1.193   6.902   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0       2.600   7.529   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0       2.439   9.060   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.932   9.380   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0       0.457  10.845   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0       1.487  11.989   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0       2.993  11.669   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       3.469  10.205   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0       4.976   9.884   0.000  0.00  0.00           N+0
HETATM   70  O   UNK     0     -11.245  10.507   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -7.037  10.507   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -6.730   4.853   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -7.719   6.794   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46   70                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49   71                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   60                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   51                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   72   73                                             
CONECT   59   58                                                            
CONECT   60   53   61   64                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65   60                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   63                                                  
CONECT   69   68                                                            
CONECT   70   44                                                            
CONECT   71   47                                                            
CONECT   72   58                                                            
CONECT   73   58                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  150    0
END
Download

3D PDB for HMDB0006260 (Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA)

COMPND    HMDB0006260
HETATM    1  C1  UNL     1      22.455   0.007   2.891  1.00  0.00           C  
HETATM    2  C2  UNL     1      21.119  -0.074   2.218  1.00  0.00           C  
HETATM    3  C3  UNL     1      20.924   0.979   1.179  1.00  0.00           C  
HETATM    4  C4  UNL     1      19.920   1.865   1.285  1.00  0.00           C  
HETATM    5  C5  UNL     1      19.667   2.920   0.308  1.00  0.00           C  
HETATM    6  C6  UNL     1      18.409   2.913  -0.411  1.00  0.00           C  
HETATM    7  C7  UNL     1      17.416   2.085  -0.400  1.00  0.00           C  
HETATM    8  C8  UNL     1      17.252   0.845   0.372  1.00  0.00           C  
HETATM    9  C9  UNL     1      16.090   0.928   1.273  1.00  0.00           C  
HETATM   10  C10 UNL     1      15.085   0.107   1.273  1.00  0.00           C  
HETATM   11  C11 UNL     1      14.864  -1.057   0.421  1.00  0.00           C  
HETATM   12  C12 UNL     1      13.607  -0.949  -0.375  1.00  0.00           C  
HETATM   13  C13 UNL     1      13.631  -0.955  -1.694  1.00  0.00           C  
HETATM   14  C14 UNL     1      12.438  -0.861  -2.537  1.00  0.00           C  
HETATM   15  C15 UNL     1      11.211  -0.782  -1.636  1.00  0.00           C  
HETATM   16  C16 UNL     1      10.405   0.233  -1.746  1.00  0.00           C  
HETATM   17  C17 UNL     1       9.195   0.652  -1.105  1.00  0.00           C  
HETATM   18  C18 UNL     1       8.615  -0.073   0.002  1.00  0.00           C  
HETATM   19  C19 UNL     1       8.988  -1.088   0.723  1.00  0.00           C  
HETATM   20  C20 UNL     1       8.118  -1.615   1.827  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.798  -0.901   1.904  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.001  -1.472   3.016  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.873  -2.122   2.975  1.00  0.00           C  
HETATM   24  C24 UNL     1       4.096  -2.463   1.814  1.00  0.00           C  
HETATM   25  O1  UNL     1       4.410  -2.120   0.649  1.00  0.00           O  
HETATM   26  S1  UNL     1       2.591  -3.446   2.074  1.00  0.00           S  
HETATM   27  C25 UNL     1       1.948  -3.928   0.490  1.00  0.00           C  
HETATM   28  C26 UNL     1       1.266  -2.875  -0.314  1.00  0.00           C  
HETATM   29  N1  UNL     1       0.043  -2.407   0.335  1.00  0.00           N  
HETATM   30  C27 UNL     1      -0.801  -1.433  -0.238  1.00  0.00           C  
HETATM   31  O2  UNL     1      -0.533  -0.891  -1.341  1.00  0.00           O  
HETATM   32  C28 UNL     1      -2.052  -1.032   0.465  1.00  0.00           C  
HETATM   33  C29 UNL     1      -2.876  -0.055  -0.317  1.00  0.00           C  
HETATM   34  N2  UNL     1      -4.099   0.219   0.409  1.00  0.00           N  
HETATM   35  C30 UNL     1      -5.104   1.108  -0.078  1.00  0.00           C  
HETATM   36  O3  UNL     1      -4.856   1.660  -1.196  1.00  0.00           O  
HETATM   37  C31 UNL     1      -6.339   1.369   0.658  1.00  0.00           C  
HETATM   38  O4  UNL     1      -6.249   0.666   1.881  1.00  0.00           O  
HETATM   39  C32 UNL     1      -7.581   0.816  -0.029  1.00  0.00           C  
HETATM   40  C33 UNL     1      -8.780   1.155   0.853  1.00  0.00           C  
HETATM   41  C34 UNL     1      -7.417  -0.695  -0.016  1.00  0.00           C  
HETATM   42  C35 UNL     1      -7.757   1.359  -1.405  1.00  0.00           C  
HETATM   43  O5  UNL     1      -8.896   0.863  -2.043  1.00  0.00           O  
HETATM   44  P1  UNL     1      -8.954   1.555  -3.608  1.00  0.00           P  
HETATM   45  O6  UNL     1      -8.808   3.032  -3.485  1.00  0.00           O  
HETATM   46  O7  UNL     1      -7.692   0.906  -4.563  1.00  0.00           O  
HETATM   47  O8  UNL     1     -10.385   1.075  -4.326  1.00  0.00           O  
HETATM   48  P2  UNL     1     -10.992  -0.372  -3.725  1.00  0.00           P  
HETATM   49  O9  UNL     1     -11.898  -0.972  -4.798  1.00  0.00           O  
HETATM   50  O10 UNL     1      -9.713  -1.447  -3.535  1.00  0.00           O  
HETATM   51  O11 UNL     1     -11.792  -0.188  -2.272  1.00  0.00           O  
HETATM   52  C36 UNL     1     -13.111  -0.620  -2.314  1.00  0.00           C  
HETATM   53  C37 UNL     1     -13.736  -0.403  -0.952  1.00  0.00           C  
HETATM   54  O12 UNL     1     -15.050  -0.810  -0.898  1.00  0.00           O  
HETATM   55  C38 UNL     1     -15.858   0.237  -0.557  1.00  0.00           C  
HETATM   56  N3  UNL     1     -17.057  -0.100   0.140  1.00  0.00           N  
HETATM   57  C39 UNL     1     -18.117   0.751   0.235  1.00  0.00           C  
HETATM   58  N4  UNL     1     -19.084   0.142   0.953  1.00  0.00           N  
HETATM   59  C40 UNL     1     -18.617  -1.086   1.299  1.00  0.00           C  
HETATM   60  C41 UNL     1     -19.195  -2.099   2.025  1.00  0.00           C  
HETATM   61  N5  UNL     1     -20.503  -1.920   2.540  1.00  0.00           N  
HETATM   62  N6  UNL     1     -18.476  -3.224   2.212  1.00  0.00           N  
HETATM   63  C42 UNL     1     -17.234  -3.344   1.701  1.00  0.00           C  
HETATM   64  N7  UNL     1     -16.666  -2.350   0.988  1.00  0.00           N  
HETATM   65  C43 UNL     1     -17.346  -1.218   0.781  1.00  0.00           C  
HETATM   66  C44 UNL     1     -14.951   1.139   0.296  1.00  0.00           C  
HETATM   67  O13 UNL     1     -14.706   0.508   1.493  1.00  0.00           O  
HETATM   68  C45 UNL     1     -13.673   1.039  -0.553  1.00  0.00           C  
HETATM   69  O14 UNL     1     -13.879   1.813  -1.700  1.00  0.00           O  
HETATM   70  P3  UNL     1     -12.756   3.031  -1.904  1.00  0.00           P  
HETATM   71  O15 UNL     1     -11.439   2.737  -1.247  1.00  0.00           O  
HETATM   72  O16 UNL     1     -12.477   3.206  -3.573  1.00  0.00           O  
HETATM   73  O17 UNL     1     -13.366   4.544  -1.388  1.00  0.00           O  
HETATM   74  H1  UNL     1      22.412  -0.638   3.801  1.00  0.00           H  
HETATM   75  H2  UNL     1      23.262  -0.406   2.222  1.00  0.00           H  
HETATM   76  H3  UNL     1      22.704   1.008   3.235  1.00  0.00           H  
HETATM   77  H4  UNL     1      20.958  -1.082   1.780  1.00  0.00           H  
HETATM   78  H5  UNL     1      20.351   0.036   3.030  1.00  0.00           H  
HETATM   79  H6  UNL     1      21.576   1.047   0.337  1.00  0.00           H  
HETATM   80  H7  UNL     1      19.305   1.769   2.194  1.00  0.00           H  
HETATM   81  H8  UNL     1      20.529   2.970  -0.453  1.00  0.00           H  
HETATM   82  H9  UNL     1      19.713   3.911   0.857  1.00  0.00           H  
HETATM   83  H10 UNL     1      18.322   3.826  -1.111  1.00  0.00           H  
HETATM   84  H11 UNL     1      16.537   2.351  -1.083  1.00  0.00           H  
HETATM   85  H12 UNL     1      18.115   0.448   0.878  1.00  0.00           H  
HETATM   86  H13 UNL     1      16.954   0.032  -0.393  1.00  0.00           H  
HETATM   87  H14 UNL     1      16.107   1.764   1.995  1.00  0.00           H  
HETATM   88  H15 UNL     1      14.273   0.319   2.032  1.00  0.00           H  
HETATM   89  H16 UNL     1      15.661  -1.322  -0.262  1.00  0.00           H  
HETATM   90  H17 UNL     1      14.742  -1.952   1.138  1.00  0.00           H  
HETATM   91  H18 UNL     1      12.695  -0.869   0.186  1.00  0.00           H  
HETATM   92  H19 UNL     1      14.623  -1.034  -2.192  1.00  0.00           H  
HETATM   93  H20 UNL     1      12.299  -1.773  -3.184  1.00  0.00           H  
HETATM   94  H21 UNL     1      12.438  -0.004  -3.227  1.00  0.00           H  
HETATM   95  H22 UNL     1      11.129  -1.617  -0.989  1.00  0.00           H  
HETATM   96  H23 UNL     1      10.729   1.010  -2.564  1.00  0.00           H  
HETATM   97  H24 UNL     1       9.255   1.782  -0.842  1.00  0.00           H  
HETATM   98  H25 UNL     1       8.355   0.728  -1.910  1.00  0.00           H  
HETATM   99  H26 UNL     1       7.583   0.358   0.312  1.00  0.00           H  
HETATM  100  H27 UNL     1       9.926  -1.642   0.645  1.00  0.00           H  
HETATM  101  H28 UNL     1       8.680  -1.569   2.784  1.00  0.00           H  
HETATM  102  H29 UNL     1       7.911  -2.714   1.667  1.00  0.00           H  
HETATM  103  H30 UNL     1       6.226  -0.933   0.985  1.00  0.00           H  
HETATM  104  H31 UNL     1       7.050   0.163   2.214  1.00  0.00           H  
HETATM  105  H32 UNL     1       6.449  -1.314   4.021  1.00  0.00           H  
HETATM  106  H33 UNL     1       4.466  -2.450   3.958  1.00  0.00           H  
HETATM  107  H34 UNL     1       2.743  -4.386  -0.176  1.00  0.00           H  
HETATM  108  H35 UNL     1       1.219  -4.792   0.603  1.00  0.00           H  
HETATM  109  H36 UNL     1       1.930  -1.990  -0.477  1.00  0.00           H  
HETATM  110  H37 UNL     1       0.990  -3.215  -1.328  1.00  0.00           H  
HETATM  111  H38 UNL     1      -0.187  -2.830   1.261  1.00  0.00           H  
HETATM  112  H39 UNL     1      -2.646  -1.942   0.705  1.00  0.00           H  
HETATM  113  H40 UNL     1      -1.755  -0.588   1.431  1.00  0.00           H  
HETATM  114  H41 UNL     1      -2.354   0.915  -0.468  1.00  0.00           H  
HETATM  115  H42 UNL     1      -3.093  -0.484  -1.316  1.00  0.00           H  
HETATM  116  H43 UNL     1      -4.290  -0.240   1.342  1.00  0.00           H  
HETATM  117  H44 UNL     1      -6.512   2.434   0.864  1.00  0.00           H  
HETATM  118  H45 UNL     1      -5.826   1.235   2.564  1.00  0.00           H  
HETATM  119  H46 UNL     1      -9.727   0.912   0.346  1.00  0.00           H  
HETATM  120  H47 UNL     1      -8.771   2.260   1.012  1.00  0.00           H  
HETATM  121  H48 UNL     1      -8.720   0.618   1.821  1.00  0.00           H  
HETATM  122  H49 UNL     1      -6.966  -0.947   0.974  1.00  0.00           H  
HETATM  123  H50 UNL     1      -6.703  -1.023  -0.786  1.00  0.00           H  
HETATM  124  H51 UNL     1      -8.392  -1.231  -0.058  1.00  0.00           H  
HETATM  125  H52 UNL     1      -7.801   2.459  -1.361  1.00  0.00           H  
HETATM  126  H53 UNL     1      -6.882   1.036  -2.035  1.00  0.00           H  
HETATM  127  H54 UNL     1      -7.892  -0.037  -4.808  1.00  0.00           H  
HETATM  128  H55 UNL     1      -9.853  -2.307  -3.985  1.00  0.00           H  
HETATM  129  H56 UNL     1     -13.652   0.039  -3.026  1.00  0.00           H  
HETATM  130  H57 UNL     1     -13.233  -1.654  -2.634  1.00  0.00           H  
HETATM  131  H58 UNL     1     -13.159  -0.977  -0.202  1.00  0.00           H  
HETATM  132  H59 UNL     1     -16.060   0.828  -1.490  1.00  0.00           H  
HETATM  133  H60 UNL     1     -18.210   1.747  -0.179  1.00  0.00           H  
HETATM  134  H61 UNL     1     -21.306  -1.701   1.921  1.00  0.00           H  
HETATM  135  H62 UNL     1     -20.678  -2.005   3.560  1.00  0.00           H  
HETATM  136  H63 UNL     1     -16.738  -4.292   1.907  1.00  0.00           H  
HETATM  137  H64 UNL     1     -15.314   2.169   0.360  1.00  0.00           H  
HETATM  138  H65 UNL     1     -14.057   0.962   2.051  1.00  0.00           H  
HETATM  139  H66 UNL     1     -12.795   1.320   0.027  1.00  0.00           H  
HETATM  140  H67 UNL     1     -11.595   3.675  -3.731  1.00  0.00           H  
HETATM  141  H68 UNL     1     -13.619   4.395  -0.425  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3   77   78
CONECT    3    4    4   79
CONECT    4    5   80
CONECT    5    6   81   82
CONECT    6    7    7   83
CONECT    7    8   84
CONECT    8    9   85   86
CONECT    9   10   10   87
CONECT   10   11   88
CONECT   11   12   89   90
CONECT   12   13   13   91
CONECT   13   14   92
CONECT   14   15   93   94
CONECT   15   16   16   95
CONECT   16   17   96
CONECT   17   18   97   98
CONECT   18   19   19   99
CONECT   19   20  100
CONECT   20   21  101  102
CONECT   21   22  103  104
CONECT   22   23   23  105
CONECT   23   24  106
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28  107  108
CONECT   28   29  109  110
CONECT   29   30  111
CONECT   30   31   31   32
CONECT   32   33  112  113
CONECT   33   34  114  115
CONECT   34   35  116
CONECT   35   36   36   37
CONECT   37   38   39  117
CONECT   38  118
CONECT   39   40   41   42
CONECT   40  119  120  121
CONECT   41  122  123  124
CONECT   42   43  125  126
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  127
CONECT   47   48
CONECT   48   49   49   50   51
CONECT   50  128
CONECT   51   52
CONECT   52   53  129  130
CONECT   53   54   68  131
CONECT   54   55
CONECT   55   56   66  132
CONECT   56   57   65
CONECT   57   58   58  133
CONECT   58   59
CONECT   59   60   60   65
CONECT   60   61   62
CONECT   61  134  135
CONECT   62   63   63
CONECT   63   64  136
CONECT   64   65   65
CONECT   66   67   68  137
CONECT   67  138
CONECT   68   69  139
CONECT   69   70
CONECT   70   71   71   72   73
CONECT   72  140
CONECT   73  141
END
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SMILES for HMDB0006260 (Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA)

CCC=CCC=CCC=CCC=CCC=CCC=CCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0006260 (Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA)

InChI=1S/C45H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2E,6Z,9Z,12Z,15Z,18Z,21Z-Tetracosaheptaenoyl-CoAHMDB
2E,6Z,9Z,12Z,15Z,18Z,21Z-Tetracosaheptaenoyl-coenzyme AHMDB
TChpCoAHMDB
TCHPcoenzyme AHMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(tetracosa-2,6,9,12,15,18,21-heptaenoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidateHMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(tetracosa-2,6,9,12,15,18,21-heptaenoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidateHMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(tetracosa-2,6,9,12,15,18,21-heptaenoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acidHMDB
Chemical FormulaC45H68N7O17P3S
Average Molecular Weight1104.05
Monoisotopic Molecular Weight1103.360525926
IUPAC Name{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tetracosa-2,6,9,12,15,18,21-heptaenoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tetracosa-2,6,9,12,15,18,21-heptaenoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCC=CCC=CCC=CCC=CCC=CCC=CCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C45H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)
InChI KeyNVOWZIBKQIWTDG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain 2-enoyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Purine
  • Imidazopyrimidine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Alkyl phosphate
  • Imidolactam
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • Monosaccharide
  • Pyrimidine
  • Phosphoric acid ester
  • Oxolane
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organoheterocyclic compound
  • Azacycle
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Oxacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Primary amine
  • Alcohol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Amine
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
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 Solubility0.052 g/LALOGPS
logP4.2ALOGPS
logP2.21ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity281.25 m³·mol⁻¹ChemAxon
Polarizability109.94 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+265.53130932474
DeepCCS[M-H]-262.23330932474
DeepCCS[M-2H]-297.93530932474
DeepCCS[M+Na]+273.32930932474
AllCCS[M+H]+317.632859911
AllCCS[M+H-H2O]+318.032859911
AllCCS[M+NH4]+317.132859911
AllCCS[M+Na]+317.032859911
AllCCS[M-H]-333.532859911
AllCCS[M+Na-2H]-339.632859911
AllCCS[M+HCOO]-346.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA 10V, Positive-QTOFsplash10-000i-4901120100-7f8858f862870265518b2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA 20V, Positive-QTOFsplash10-000i-1901340000-853b4dd6837fd0c60a2e2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA 40V, Positive-QTOFsplash10-000i-1900010000-3c97d732115cd82502712019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA 10V, Negative-QTOFsplash10-001r-5904240500-22bb029d3d85853ee2e22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA 20V, Negative-QTOFsplash10-001i-5903220100-772bb7cd4e88d2bcf6482019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-546ffadf4723438fea062019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA 10V, Negative-QTOFsplash10-0udi-0900000000-0439aa63591f912522a22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA 20V, Negative-QTOFsplash10-0ufr-5902302410-4954f58fe11b2b17b12f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA 40V, Negative-QTOFsplash10-004i-9001200300-c9c4e2386b2ac1008f1c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA 10V, Positive-QTOFsplash10-0udi-1900000010-257e43a8140b479f98aa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA 20V, Positive-QTOFsplash10-0019-8600100109-2f7a0daf8a9b90f016a72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA 40V, Positive-QTOFsplash10-0002-0000390000-b6aaa0f38851c8ad4d712021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
  • Mitochondria
  • Peroxisome
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 IDFDB023865
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC16374
BioCyc IDNot Available
BiGG ID2219652
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75955249
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDCE4828
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Peroxisomal acyl-coenzyme A oxidase 1
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs. Isoform 1 shows highest activity against medium-chain fatty acyl-CoAs and activity decreases with increasing chain length. Isoform 2 is active against a much broader range of substrates and shows activity towards very long-chain acyl-CoAs. Isoform 2 is twice as active as isoform 1 against 16-hydroxy-palmitoyl-CoA and is 25% more active against 1,16-hexadecanodioyl-CoA.
Gene Name:
ACOX1
Uniprot ID:
Q15067
Molecular weight:
70135.205
Reactions
Tetracosahexaenoyl CoA + FAD → Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA + FADHdetails
Enzyme Details
2. Peroxisomal acyl-coenzyme A oxidase 3
General function:
Involved in oxidoreductase activity, acting on the CH-CH group of donors
Specific function:
Oxidizes the CoA-esters of 2-methyl-branched fatty acids (By similarity).
Gene Name:
ACOX3
Uniprot ID:
O15254
Molecular weight:
69574.075
Reactions
Tetracosahexaenoyl CoA + FAD → Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA + FADHdetails
Enzyme Details
3. Trifunctional enzyme subunit alpha, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Bifunctional subunit.
Gene Name:
HADHA
Uniprot ID:
P40939
Molecular weight:
82998.97
Reactions
(6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA → Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA + Waterdetails