Hmdb loader

Showing metabocard for YGM 1B (HMDB0035460)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:27:05 UTC
Update Date2022-03-07 02:54:31 UTC
HMDB IDHMDB0035460
Secondary Accession Numbers
  • HMDB35460
Metabolite Identification
Common NameYGM 1B
DescriptionYGM 1B belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. YGM 1B has been detected, but not quantified in, root vegetables. This could make YGM 1B a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on YGM 1B.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035460 (YGM 1B)


  Mrv0541 05061308282D          

 78 85  0  0  0  0            999 V2000
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
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M  CHG  1  72   1
M  END
Download

3D MOL for HMDB0035460 (YGM 1B)

HMDB0035460
     RDKit          3D
YGM 1B
131138  0  0  0  0  0  0  0  0999 V2000
    6.1226    0.9239   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148   -0.0988    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0189   -1.4355   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -2.5197    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -3.8767   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959   -4.8992    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244   -6.2380    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967   -6.5271   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -7.8805   -1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8462   -5.5342   -1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131   -5.8867   -2.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5932   -4.2083   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972   -0.0206    1.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925    1.0954    2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651    2.2422    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619    2.0642    1.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    2.2227    2.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    1.8181    2.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    0.6636    2.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    0.0777    2.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    0.6369    1.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892    1.1803    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    1.9403   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9852   -3.0201    2.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -3.5477    2.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -3.5039    2.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -4.1570    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -4.6119   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -5.2278   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -5.6112   -2.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -6.1681   -3.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251   -6.3498   -3.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -6.9012   -5.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384   -5.9653   -2.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -6.1544   -3.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740   -5.4189   -1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -0.6403    4.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -1.3865    4.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    0.8616    4.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    1.5020    4.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    3.6646    2.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719    3.8125    3.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  43   1
M  END
Download

3D SDF for HMDB0035460 (YGM 1B)


  Mrv0541 05061308282D          

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M  CHG  1  72   1
M  END
> <DATABASE_ID>
HMDB0035460

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC(O)=C(O)C=C5)C(O)C(O)C4OC4OC(COC(=O)\C=C\C5=CC(O)=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H52O27/c52-17-34-39(62)42(65)45(68)49(75-34)73-32-15-23(53)14-31-24(32)16-33(47(72-31)22-5-8-27(56)30(59)13-22)74-51-48(44(67)41(64)36(77-51)19-71-38(61)10-4-21-2-7-26(55)29(58)12-21)78-50-46(69)43(66)40(63)35(76-50)18-70-37(60)9-3-20-1-6-25(54)28(57)11-20/h1-16,34-36,39-46,48-52,62-69H,17-19H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1

> <INCHI_KEY>
QROHSXUMSFREKB-UHFFFAOYSA-O

> <FORMULA>
C51H53O27

> <MOLECULAR_WEIGHT>
1097.9503

> <EXACT_MASS>
1097.27742149

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
105.61260044018452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.8655999999999975

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.944133066291441

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.645808663480772

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540783867535003

> <JCHEM_POLAR_SURFACE_AREA>
444.8000000000002

> <JCHEM_REFRACTIVITY>
267.87420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035460 (YGM 1B)

HMDB0035460
     RDKit          3D
YGM 1B
131138  0  0  0  0  0  0  0  0999 V2000
    6.1226    0.9239   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148   -0.0988    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0189   -1.4355   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -2.5197    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -3.8767   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959   -4.8992    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244   -6.2380    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967   -6.5271   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -7.8805   -1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8462   -5.5342   -1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131   -5.8867   -2.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5932   -4.2083   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972   -0.0206    1.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925    1.0954    2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651    2.2422    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619    2.0642    1.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    2.2227    2.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    1.8181    2.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    0.6636    2.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    0.0777    2.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    0.6369    1.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892    1.1803    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    1.9403   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    2.5770   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    3.3172   -2.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047    3.4023   -2.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682    4.0771   -3.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230    4.6009   -3.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    3.5868   -2.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052    4.0515   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    5.0099   -2.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994    2.8308   -3.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    3.6812   -4.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.1919   -4.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    1.7028   -5.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    3.1290   -4.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    3.8552   -5.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    3.9134   -3.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253    3.8166   -3.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134    4.4540   -4.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066    3.0799   -2.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084    2.4494   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228    1.7535   -0.8354 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.9651    1.1047    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    0.3772    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1723    0.8712    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1412    0.2375    1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862   -0.9357    2.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9058   -1.5487    3.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6034   -1.4277    2.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067   -2.5957    3.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -0.7686    1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -0.0327    3.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.9859    4.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -2.3473    4.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -3.0201    2.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -3.5477    2.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -3.5039    2.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -4.1570    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -4.6119   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -5.2278   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -5.6112   -2.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -6.1681   -3.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251   -6.3498   -3.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -6.9012   -5.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384   -5.9653   -2.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -6.1544   -3.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740   -5.4189   -1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -0.6403    4.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -1.3865    4.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    0.8616    4.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    1.5020    4.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    3.6646    2.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719    3.8125    3.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017    4.3361    2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    5.3372    1.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    3.3592    2.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057    4.0264    2.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770   -1.5598   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   -2.3305    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948   -4.6597    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -7.0382    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0889   -8.1153   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   -5.1969   -3.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0442   -3.4306   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126    1.5261    2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    0.8076    3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    2.6023    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    1.5754    3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -0.0345    2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -1.0346    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168    2.0324   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726    4.8914   -4.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    2.8785   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    4.4204   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    3.1249   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    5.8763   -2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    1.9706   -3.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    3.8435   -5.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    1.2954   -3.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    0.7741   -5.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340    2.5146   -4.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    4.8128   -5.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7059    2.9789   -2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1415    0.6276    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9067   -3.1474    3.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1406   -0.6219    5.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2208   -4.5034    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1577   -6.4558   -4.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9678   -5.8522   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0256   -0.5915    5.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9843    1.1668    4.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2947    2.9130    3.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9202    4.1015    3.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  43   1
M  END
Download

PDB for HMDB0035460 (YGM 1B)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.005  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      21.339  13.860   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      18.672  15.400   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      14.671   6.930   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   73  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1    6   20                                                       
CONECT    2    7   21                                                       
CONECT    3    9   20                                                       
CONECT    4   10   21                                                       
CONECT    5    8   22                                                       
CONECT    6    1   25                                                       
CONECT    7    2   26                                                       
CONECT    8    5   27                                                       
CONECT    9    3   37                                                       
CONECT   10    4   38                                                       
CONECT   11   20   28                                                       
CONECT   12   21   29                                                       
CONECT   13   22   30                                                       
CONECT   14   23   31                                                       
CONECT   15   23   32                                                       
CONECT   16   24   33                                                       
CONECT   17   34   52                                                       
CONECT   18   35   70                                                       
CONECT   19   36   71                                                       
CONECT   20    1    3   11                                                  
CONECT   21    2    4   12                                                  
CONECT   22    5   13   47                                                  
CONECT   23   14   15   53                                                  
CONECT   24   16   31   32                                                  
CONECT   25    6   28   54                                                  
CONECT   26    7   29   55                                                  
CONECT   27    8   30   56                                                  
CONECT   28   11   25   57                                                  
CONECT   29   12   26   58                                                  
CONECT   30   13   27   59                                                  
CONECT   31   14   24   72                                                  
CONECT   32   15   24   73                                                  
CONECT   33   16   47   74                                                  
CONECT   34   17   39   75                                                  
CONECT   35   18   40   76                                                  
CONECT   36   19   41   77                                                  
CONECT   37    9   60   70                                                  
CONECT   38   10   61   71                                                  
CONECT   39   34   42   62                                                  
CONECT   40   35   43   63                                                  
CONECT   41   36   44   64                                                  
CONECT   42   39   45   65                                                  
CONECT   43   40   46   66                                                  
CONECT   44   41   48   67                                                  
CONECT   45   42   49   68                                                  
CONECT   46   43   50   69                                                  
CONECT   47   22   33   72                                                  
CONECT   48   44   51   78                                                  
CONECT   49   45   73   75                                                  
CONECT   50   46   76   78                                                  
CONECT   51   48   74   77                                                  
CONECT   52   17                                                            
CONECT   53   23                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   37                                                            
CONECT   61   38                                                            
CONECT   62   39                                                            
CONECT   63   40                                                            
CONECT   64   41                                                            
CONECT   65   42                                                            
CONECT   66   43                                                            
CONECT   67   44                                                            
CONECT   68   45                                                            
CONECT   69   46                                                            
CONECT   70   18   37                                                       
CONECT   71   19   38                                                       
CONECT   72   31   47                                                       
CONECT   73   32   49                                                       
CONECT   74   33   51                                                       
CONECT   75   34   49                                                       
CONECT   76   35   50                                                       
CONECT   77   36   51                                                       
CONECT   78   48   50                                                       
MASTER        0    0    0    0    0    0    0    0   78    0  170    0
END
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3D PDB for HMDB0035460 (YGM 1B)

COMPND    HMDB0035460
HETATM    1  O1  UNL     1       6.123   0.924  -0.279  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.715  -0.099   0.298  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.019  -1.435  -0.265  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.601  -2.520   0.352  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.831  -3.877  -0.075  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.296  -4.899   0.686  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.524  -6.238   0.373  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.297  -6.527  -0.713  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.514  -7.880  -1.002  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.846  -5.534  -1.498  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.613  -5.887  -2.578  1.00  0.00           O  
HETATM   12  C9  UNL     1       6.593  -4.208  -1.151  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.997  -0.021   1.460  1.00  0.00           O  
HETATM   14  C10 UNL     1       4.693   1.095   2.160  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.965   2.242   1.563  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.662   2.064   1.159  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.780   2.223   2.190  1.00  0.00           C  
HETATM   18  O6  UNL     1       0.475   1.818   2.063  1.00  0.00           O  
HETATM   19  C13 UNL     1       0.119   0.664   2.631  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.142   0.078   2.167  1.00  0.00           C  
HETATM   21  O7  UNL     1      -1.872   0.637   1.220  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.589   1.180   0.297  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.892   1.940  -0.684  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.539   2.577  -1.704  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.876   3.317  -2.691  1.00  0.00           C  
HETATM   26  O8  UNL     1      -0.505   3.402  -2.632  1.00  0.00           O  
HETATM   27  C19 UNL     1       0.268   4.077  -3.611  1.00  0.00           C  
HETATM   28  O9  UNL     1       1.423   4.601  -3.100  1.00  0.00           O  
HETATM   29  C20 UNL     1       2.228   3.587  -2.681  1.00  0.00           C  
HETATM   30  C21 UNL     1       3.305   4.051  -1.715  1.00  0.00           C  
HETATM   31  O10 UNL     1       4.154   5.010  -2.245  1.00  0.00           O  
HETATM   32  C22 UNL     1       2.799   2.831  -3.829  1.00  0.00           C  
HETATM   33  O11 UNL     1       3.506   3.681  -4.660  1.00  0.00           O  
HETATM   34  C23 UNL     1       1.649   2.192  -4.576  1.00  0.00           C  
HETATM   35  O12 UNL     1       2.136   1.703  -5.785  1.00  0.00           O  
HETATM   36  C24 UNL     1       0.517   3.129  -4.783  1.00  0.00           C  
HETATM   37  O13 UNL     1       0.687   3.855  -5.937  1.00  0.00           O  
HETATM   38  C25 UNL     1      -2.624   3.913  -3.672  1.00  0.00           C  
HETATM   39  C26 UNL     1      -4.025   3.817  -3.740  1.00  0.00           C  
HETATM   40  O14 UNL     1      -4.713   4.454  -4.761  1.00  0.00           O  
HETATM   41  C27 UNL     1      -4.607   3.080  -2.755  1.00  0.00           C  
HETATM   42  C28 UNL     1      -3.908   2.449  -1.733  1.00  0.00           C  
HETATM   43  O15 UNL     1      -4.523   1.754  -0.835  1.00  0.00           O1+
HETATM   44  C29 UNL     1      -3.965   1.105   0.176  1.00  0.00           C  
HETATM   45  C30 UNL     1      -4.866   0.377   1.069  1.00  0.00           C  
HETATM   46  C31 UNL     1      -6.172   0.871   1.158  1.00  0.00           C  
HETATM   47  C32 UNL     1      -7.141   0.237   1.881  1.00  0.00           C  
HETATM   48  C33 UNL     1      -6.886  -0.936   2.570  1.00  0.00           C  
HETATM   49  O16 UNL     1      -7.906  -1.549   3.296  1.00  0.00           O  
HETATM   50  C34 UNL     1      -5.603  -1.428   2.485  1.00  0.00           C  
HETATM   51  O17 UNL     1      -5.307  -2.596   3.150  1.00  0.00           O  
HETATM   52  C35 UNL     1      -4.618  -0.769   1.741  1.00  0.00           C  
HETATM   53  O18 UNL     1      -1.998  -0.033   3.343  1.00  0.00           O  
HETATM   54  C36 UNL     1      -1.510  -0.986   4.235  1.00  0.00           C  
HETATM   55  C37 UNL     1      -1.996  -2.347   4.075  1.00  0.00           C  
HETATM   56  O19 UNL     1      -1.985  -3.020   2.902  1.00  0.00           O  
HETATM   57  C38 UNL     1      -1.131  -3.548   2.021  1.00  0.00           C  
HETATM   58  O20 UNL     1       0.081  -3.504   2.239  1.00  0.00           O  
HETATM   59  C39 UNL     1      -1.680  -4.157   0.789  1.00  0.00           C  
HETATM   60  C40 UNL     1      -0.845  -4.612  -0.127  1.00  0.00           C  
HETATM   61  C41 UNL     1      -1.245  -5.228  -1.381  1.00  0.00           C  
HETATM   62  C42 UNL     1      -0.302  -5.611  -2.282  1.00  0.00           C  
HETATM   63  C43 UNL     1      -0.606  -6.168  -3.512  1.00  0.00           C  
HETATM   64  C44 UNL     1      -1.925  -6.350  -3.858  1.00  0.00           C  
HETATM   65  O21 UNL     1      -2.324  -6.901  -5.072  1.00  0.00           O  
HETATM   66  C45 UNL     1      -2.938  -5.965  -2.952  1.00  0.00           C  
HETATM   67  O22 UNL     1      -4.267  -6.154  -3.320  1.00  0.00           O  
HETATM   68  C46 UNL     1      -2.574  -5.419  -1.745  1.00  0.00           C  
HETATM   69  C47 UNL     1      -0.138  -0.640   4.628  1.00  0.00           C  
HETATM   70  O23 UNL     1       0.893  -1.387   4.165  1.00  0.00           O  
HETATM   71  C48 UNL     1       0.017   0.862   4.196  1.00  0.00           C  
HETATM   72  O24 UNL     1      -1.099   1.502   4.568  1.00  0.00           O  
HETATM   73  C49 UNL     1       1.693   3.665   2.595  1.00  0.00           C  
HETATM   74  O25 UNL     1       0.972   3.812   3.798  1.00  0.00           O  
HETATM   75  C50 UNL     1       3.002   4.336   2.617  1.00  0.00           C  
HETATM   76  O26 UNL     1       3.112   5.337   1.651  1.00  0.00           O  
HETATM   77  C51 UNL     1       4.113   3.359   2.592  1.00  0.00           C  
HETATM   78  O27 UNL     1       5.306   4.026   2.304  1.00  0.00           O  
HETATM   79  H1  UNL     1       6.577  -1.560  -1.178  1.00  0.00           H  
HETATM   80  H2  UNL     1       5.025  -2.331   1.276  1.00  0.00           H  
HETATM   81  H3  UNL     1       4.695  -4.660   1.531  1.00  0.00           H  
HETATM   82  H4  UNL     1       5.114  -7.038   0.963  1.00  0.00           H  
HETATM   83  H5  UNL     1       7.089  -8.115  -1.806  1.00  0.00           H  
HETATM   84  H6  UNL     1       8.026  -5.197  -3.185  1.00  0.00           H  
HETATM   85  H7  UNL     1       7.044  -3.431  -1.793  1.00  0.00           H  
HETATM   86  H8  UNL     1       5.713   1.526   2.516  1.00  0.00           H  
HETATM   87  H9  UNL     1       4.214   0.808   3.165  1.00  0.00           H  
HETATM   88  H10 UNL     1       4.559   2.602   0.668  1.00  0.00           H  
HETATM   89  H11 UNL     1       2.207   1.575   3.005  1.00  0.00           H  
HETATM   90  H12 UNL     1       0.994  -0.034   2.650  1.00  0.00           H  
HETATM   91  H13 UNL     1      -1.037  -1.035   1.890  1.00  0.00           H  
HETATM   92  H14 UNL     1      -0.817   2.032  -0.641  1.00  0.00           H  
HETATM   93  H15 UNL     1      -0.373   4.891  -4.061  1.00  0.00           H  
HETATM   94  H16 UNL     1       1.602   2.879  -2.105  1.00  0.00           H  
HETATM   95  H17 UNL     1       2.846   4.420  -0.787  1.00  0.00           H  
HETATM   96  H18 UNL     1       3.874   3.125  -1.463  1.00  0.00           H  
HETATM   97  H19 UNL     1       3.688   5.876  -2.319  1.00  0.00           H  
HETATM   98  H20 UNL     1       3.443   1.971  -3.479  1.00  0.00           H  
HETATM   99  H21 UNL     1       2.961   3.844  -5.468  1.00  0.00           H  
HETATM  100  H22 UNL     1       1.297   1.295  -3.978  1.00  0.00           H  
HETATM  101  H23 UNL     1       1.824   0.774  -5.916  1.00  0.00           H  
HETATM  102  H24 UNL     1      -0.434   2.515  -4.827  1.00  0.00           H  
HETATM  103  H25 UNL     1       0.646   4.813  -5.807  1.00  0.00           H  
HETATM  104  H26 UNL     1      -2.192   4.500  -4.475  1.00  0.00           H  
HETATM  105  H27 UNL     1      -5.028   5.414  -4.610  1.00  0.00           H  
HETATM  106  H28 UNL     1      -5.706   2.979  -2.766  1.00  0.00           H  
HETATM  107  H29 UNL     1      -6.401   1.798   0.625  1.00  0.00           H  
HETATM  108  H30 UNL     1      -8.142   0.628   1.943  1.00  0.00           H  
HETATM  109  H31 UNL     1      -7.776  -2.388   3.815  1.00  0.00           H  
HETATM  110  H32 UNL     1      -5.907  -3.147   3.702  1.00  0.00           H  
HETATM  111  H33 UNL     1      -3.656  -1.217   1.694  1.00  0.00           H  
HETATM  112  H34 UNL     1      -2.141  -0.622   5.213  1.00  0.00           H  
HETATM  113  H35 UNL     1      -1.481  -2.994   4.903  1.00  0.00           H  
HETATM  114  H36 UNL     1      -3.061  -2.389   4.483  1.00  0.00           H  
HETATM  115  H37 UNL     1      -2.734  -4.251   0.617  1.00  0.00           H  
HETATM  116  H38 UNL     1       0.221  -4.503   0.091  1.00  0.00           H  
HETATM  117  H39 UNL     1       0.751  -5.455  -2.022  1.00  0.00           H  
HETATM  118  H40 UNL     1       0.158  -6.456  -4.206  1.00  0.00           H  
HETATM  119  H41 UNL     1      -3.302  -7.011  -5.279  1.00  0.00           H  
HETATM  120  H42 UNL     1      -4.968  -5.852  -2.643  1.00  0.00           H  
HETATM  121  H43 UNL     1      -3.356  -5.135  -1.069  1.00  0.00           H  
HETATM  122  H44 UNL     1      -0.026  -0.591   5.748  1.00  0.00           H  
HETATM  123  H45 UNL     1       1.730  -1.066   4.534  1.00  0.00           H  
HETATM  124  H46 UNL     1       0.984   1.167   4.556  1.00  0.00           H  
HETATM  125  H47 UNL     1      -0.920   1.953   5.449  1.00  0.00           H  
HETATM  126  H48 UNL     1       1.067   4.210   1.804  1.00  0.00           H  
HETATM  127  H49 UNL     1       0.015   3.787   3.545  1.00  0.00           H  
HETATM  128  H50 UNL     1       3.068   4.840   3.655  1.00  0.00           H  
HETATM  129  H51 UNL     1       3.949   5.269   1.131  1.00  0.00           H  
HETATM  130  H52 UNL     1       4.295   2.913   3.622  1.00  0.00           H  
HETATM  131  H53 UNL     1       5.920   4.102   3.049  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   79
CONECT    4    5   80
CONECT    5    6    6   12
CONECT    6    7   81
CONECT    7    8    8   82
CONECT    8    9   10
CONECT    9   83
CONECT   10   11   12   12
CONECT   11   84
CONECT   12   85
CONECT   13   14
CONECT   14   15   86   87
CONECT   15   16   77   88
CONECT   16   17
CONECT   17   18   73   89
CONECT   18   19
CONECT   19   20   71   90
CONECT   20   21   53   91
CONECT   21   22
CONECT   22   23   23   44
CONECT   23   24   92
CONECT   24   25   25   42
CONECT   25   26   38
CONECT   26   27
CONECT   27   28   36   93
CONECT   28   29
CONECT   29   30   32   94
CONECT   30   31   95   96
CONECT   31   97
CONECT   32   33   34   98
CONECT   33   99
CONECT   34   35   36  100
CONECT   35  101
CONECT   36   37  102
CONECT   37  103
CONECT   38   39   39  104
CONECT   39   40   41
CONECT   40  105
CONECT   41   42   42  106
CONECT   42   43
CONECT   43   44   44
CONECT   44   45
CONECT   45   46   46   52
CONECT   46   47  107
CONECT   47   48   48  108
CONECT   48   49   50
CONECT   49  109
CONECT   50   51   52   52
CONECT   51  110
CONECT   52  111
CONECT   53   54
CONECT   54   55   69  112
CONECT   55   56  113  114
CONECT   56   57
CONECT   57   58   58   59
CONECT   59   60   60  115
CONECT   60   61  116
CONECT   61   62   62   68
CONECT   62   63  117
CONECT   63   64   64  118
CONECT   64   65   66
CONECT   65  119
CONECT   66   67   68   68
CONECT   67  120
CONECT   68  121
CONECT   69   70   71  122
CONECT   70  123
CONECT   71   72  124
CONECT   72  125
CONECT   73   74   75  126
CONECT   74  127
CONECT   75   76   77  128
CONECT   76  129
CONECT   77   78  130
CONECT   78  131
END
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SMILES for HMDB0035460 (YGM 1B)

OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC(O)=C(O)C=C5)C(O)C(O)C4OC4OC(COC(=O)\C=C\C5=CC(O)=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
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INCHI for HMDB0035460 (YGM 1B)

InChI=1S/C51H52O27/c52-17-34-39(62)42(65)45(68)49(75-34)73-32-15-23(53)14-31-24(32)16-33(47(72-31)22-5-8-27(56)30(59)13-22)74-51-48(44(67)41(64)36(77-51)19-71-38(61)10-4-21-2-7-26(55)29(58)12-21)78-50-46(69)43(66)40(63)35(76-50)18-70-37(60)9-3-20-1-6-25(54)28(57)11-20/h1-16,34-36,39-46,48-52,62-69H,17-19H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC51H53O27
Average Molecular Weight1097.9503
Monoisotopic Molecular Weight1097.27742149
IUPAC Name2-(3,4-dihydroxyphenyl)-3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
Traditional Name2-(3,4-dihydroxyphenyl)-3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC(O)=C(O)C=C5)C(O)C(O)C4OC4OC(COC(=O)\C=C\C5=CC(O)=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C51H52O27/c52-17-34-39(62)42(65)45(68)49(75-34)73-32-15-23(53)14-31-24(32)16-33(47(72-31)22-5-8-27(56)30(59)13-22)74-51-48(44(67)41(64)36(77-51)19-71-38(61)10-4-21-2-7-26(55)29(58)12-21)78-50-46(69)43(66)40(63)35(76-50)18-70-37(60)9-3-20-1-6-25(54)28(57)11-20/h1-16,34-36,39-46,48-52,62-69H,17-19H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1
InChI KeyQROHSXUMSFREKB-UHFFFAOYSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid 3-O-p-coumaroyl glycosides
Alternative Parents
Substituents
  • Flavonoid 3-o-6-p-coumaroyl-glycoside
  • Anthocyanin
  • Anthocyanidin-5-o-glycoside
  • Anthocyanidin-3-o-glycoside
  • Flavonoid-3-o-glycoside
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • Anthocyanidin
  • Phenolic glycoside
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Disaccharide
  • Benzopyran
  • 1-benzopyran
  • Styrene
  • Catechol
  • Fatty acid ester
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Fatty acyl
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Oxane
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Oxacycle
  • Acetal
  • Polyol
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
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 Solubility0.2 g/LALOGPS
logP2.25ALOGPS
logP1.87ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)6.65ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area444.8 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity267.87 m³·mol⁻¹ChemAxon
Polarizability105.61 ųChemAxon
Number of Rings8ChemAxon
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-2H]-350.33330932474
DeepCCS[M+Na]+324.22430932474
AllCCS[M+H]+297.432859911
AllCCS[M+H-H2O]+298.332859911
AllCCS[M+NH4]+296.532859911
AllCCS[M+Na]+296.332859911
AllCCS[M-H]-276.832859911
AllCCS[M+Na-2H]-282.132859911
AllCCS[M+HCOO]-288.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - YGM 1B 10V, Positive-QTOFsplash10-0002-9600000000-846e67de1265ac88626c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - YGM 1B 20V, Positive-QTOFsplash10-014j-5900000000-f6496a211dc6abd4b97d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - YGM 1B 40V, Positive-QTOFsplash10-03dj-6900000002-3dbac041e6b5e219f6822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - YGM 1B 10V, Negative-QTOFsplash10-0002-9300000000-d8875717d288864f99332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - YGM 1B 20V, Negative-QTOFsplash10-03dj-7900000001-8a27a36cdef9482c0ad92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - YGM 1B 40V, Negative-QTOFsplash10-052f-9200000000-a9384ab7bcd7fb53cdd82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - YGM 1B 10V, Positive-QTOFsplash10-03di-6900201001-ab9ccf49d29de5b6e2ad2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - YGM 1B 20V, Positive-QTOFsplash10-002b-9120212502-db2f808072b91fb108a62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - YGM 1B 40V, Positive-QTOFsplash10-03g0-1900100102-f512bd1bf2cb605aad9e2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB014145
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751769
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. Liver carboxylesterase 1
General function:
Lipid transport and metabolism
Specific function:
Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:
CES1
Uniprot ID:
P23141
Molecular weight:
62520.62
Reactions
YGM 1B → Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucosidedetails
YGM 1B → 2-(3,4-dihydroxyphenyl)-3-[(3-{[6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-yliumdetails