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Showing metabocard for Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) (HMDB0033725)

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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 18:28:56 UTC
Update Date2022-03-07 02:53:50 UTC
HMDB IDHMDB0033725
Secondary Accession Numbers
  • HMDB33725
Metabolite Identification
Common NameCyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside)
DescriptionCyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position 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. Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) has been detected, but not quantified in, brassicas. This could make cyanidin 3-O-[4-hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033725 (Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))


  Mrv0541 05061307192D          

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M  CHG  1   5   1
M  END
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3D MOL for HMDB0033725 (Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

HMDB0033725
     RDKit          3D
Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2...
145152  0  0  0  0  0  0  0  0999 V2000
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 80140  1  0
 81141  1  0
 84142  1  0
 84143  1  0
 84144  1  0
 86145  1  0
M  CHG  1  44   1
M  END
Download

3D SDF for HMDB0033725 (Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))


  Mrv0541 05061307192D          

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    6.8328    2.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2617    2.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5473    1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8328    1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9762    1.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5473    0.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8328   -0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9762    2.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6907    2.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -0.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -3.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -3.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -4.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -5.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -4.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -3.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -5.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1   5   1
M  END
> <DATABASE_ID>
HMDB0033725

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC5=C(OC6OC(COC(=O)CC(O)=O)C(O)C(O)C6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C56H58O30/c1-75-33-13-24(14-34(76-2)43(33)67)6-12-41(65)85-52-48(72)44(68)36(20-57)82-56(52)86-53-49(73)46(70)38(21-77-40(64)11-5-23-3-8-26(58)9-4-23)84-55(53)81-35-18-28-31(79-51(35)25-7-10-29(60)30(61)15-25)16-27(59)17-32(28)80-54-50(74)47(71)45(69)37(83-54)22-78-42(66)19-39(62)63/h3-18,36-38,44-50,52-57,68-74H,19-22H2,1-2H3,(H5-,58,59,60,61,62,63,64,65,67)/p+1

> <INCHI_KEY>
LWSFQZYPYMWZSK-UHFFFAOYSA-O

> <FORMULA>
C56H59O30

> <MOLECULAR_WEIGHT>
1212.0497

> <EXACT_MASS>
1211.309115548

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
115.27031178668535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.217499999999999

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.6466267472231575

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3241414688128383

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6937313749872267

> <JCHEM_POLAR_SURFACE_AREA>
466.17000000000013

> <JCHEM_REFRACTIVITY>
292.3344000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033725 (Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

HMDB0033725
     RDKit          3D
Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2...
145152  0  0  0  0  0  0  0  0999 V2000
   -9.8409    1.3912    3.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3389    0.8873    2.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5053    0.5037    1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1310    0.6061    1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3300    0.2263    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8831    0.3334    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673    0.8005    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815    0.8578    1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135    0.4863    0.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575    1.3397    2.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    1.4146    3.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0711   -1.1097    2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -1.5485    2.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1289   -1.7915    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4720   -2.1537    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877   -2.0869   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -1.6684   -1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.1906   -2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2314    1.1282   -4.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797    2.2495   -5.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    3.0036   -6.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234    2.5727   -6.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238    4.2082   -6.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    4.7394   -5.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    4.1208   -4.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2236   -0.2074   -3.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    0.0831   -2.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -1.7441   -4.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -2.1973   -4.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -2.2522   -2.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -3.4120   -2.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4484   -2.5067   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087   -2.9383    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4599   -3.3501    1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0923   -2.5746    2.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759   -2.6208    3.4926 O   0  0  0  0  0  3  0  0  0  0  0  0
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    3.7239   -2.3953    5.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -1.7343    5.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -1.8519    6.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3959   -2.7526    9.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -3.3404    7.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400   -4.1472    8.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784   -3.1991    5.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -1.8427    0.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3637   -0.6616   -4.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0258    2.1679   -6.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4290    1.8292   -4.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1458   -4.0764    2.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0372   -3.0533    4.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    0.5109    5.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1086    2.7876    3.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2915   -0.3691   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8917   -0.8512   -1.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2350   -1.2789   -2.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0888    0.0137    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4587   -0.0759    0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9605    2.0832    3.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5047    0.6540    4.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7082    0.9847    2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390    0.0016   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7980    1.1509    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    1.1243    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -0.5146    3.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395   -0.9155    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -0.1099    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -1.4544    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -0.3495   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452    1.0845   -2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    1.4683   -4.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440    0.4328   -5.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    5.0421   -6.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    3.9512   -7.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    6.7032   -6.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    0.1165   -4.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    0.7000   -3.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862   -2.0904   -4.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -1.8012   -4.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -2.3998   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -4.2233   -2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9370   -2.4539   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6235   -4.3546    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9237   -3.2951    3.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -1.0677    4.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -1.3226    7.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.2490    9.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548   -4.2579    9.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429   -3.7385    5.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -1.9741    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358   -3.8937   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -4.0195   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -0.0402   -2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -1.4986   -5.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    0.0372   -7.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723    2.3472   -8.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130    5.0197   -6.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074    3.9728   -4.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    1.7374   -3.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -4.3851    1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161   -4.1856    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   -2.7947    3.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -3.1156    5.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.5956    6.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915    2.7003    7.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    0.8748    7.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    2.2198    7.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    3.1073    5.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    4.5614    6.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054    3.5251    3.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875    2.4221    4.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3183   -0.5620   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3251   -1.8584   -2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9211   -1.9490   -3.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9548   -0.4692   -3.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9640   -0.4332   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 24 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 20 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  2  0
 15 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 65 67  1  0
 67 68  2  0
 55 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 12 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 74 77  1  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
  5 81  2  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 82 85  2  0
 85 86  1  0
 85  3  1  0
 79 11  1  0
 71 14  1  0
 45 17  1  0
 53 46  1  0
 68 62  1  0
 43 19  1  0
 37 22  1  0
  1 87  1  0
  1 88  1  0
  1 89  1  0
  4 90  1  0
  6 91  1  0
  7 92  1  0
 11 93  1  0
 12 94  1  0
 14 95  1  0
 15 96  1  0
 18 97  1  0
 22 98  1  0
 24 99  1  0
 25100  1  0
 25101  1  0
 29102  1  0
 29103  1  0
 32104  1  0
 33105  1  0
 34106  1  0
 35107  1  0
 36108  1  0
 37109  1  0
 38110  1  0
 39111  1  0
 41112  1  0
 42113  1  0
 47114  1  0
 48115  1  0
 50116  1  0
 52117  1  0
 53118  1  0
 55119  1  0
 56120  1  0
 56121  1  0
 60122  1  0
 61123  1  0
 63124  1  0
 64125  1  0
 66126  1  0
 67127  1  0
 68128  1  0
 69129  1  0
 70130  1  0
 71131  1  0
 72132  1  0
 74133  1  0
 75134  1  0
 75135  1  0
 76136  1  0
 77137  1  0
 78138  1  0
 79139  1  0
 80140  1  0
 81141  1  0
 84142  1  0
 84143  1  0
 84144  1  0
 86145  1  0
M  CHG  1  44   1
M  END
Download

PDB for HMDB0033725 (Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

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  O   UNK     0      -5.917   7.451   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.583   6.681   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.250   7.451   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.916   6.681   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.582   7.451   0.000  0.00  0.00           O+1
HETATM    6  C   UNK     0       0.751   6.681   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.085   7.451   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.419   6.681   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.753   7.451   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.753   8.991   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.086   9.761   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.583   5.141   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.250   4.371   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.916   5.141   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.582   4.371   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.751   5.141   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.085   4.371   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.250   2.831   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.085   8.991   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.419   9.761   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.419  11.301   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.583   0.521   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.583   2.061   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.917   2.831   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.251   2.061   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.251   0.521   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.917  -0.249   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.250  -0.249   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.917  -1.789   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.584  -0.249   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.584   2.831   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.918   2.061   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.085   2.831   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.419   2.061   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.419   0.521   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.085  -0.249   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.751   0.521   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.751   2.061   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.753   2.831   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.753  -0.249   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.085  -1.789   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.582  -0.249   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.582  -1.789   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -11.252   2.831   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -11.252   4.371   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -12.585   2.061   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.919   2.831   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -15.253   2.061   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -13.919   4.371   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.086   2.061   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.420   2.831   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.754   2.061   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.754   0.521   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.420  -0.249   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.086   0.521   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -1.916  -2.559   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       7.420   4.371   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.087   2.831   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      10.087  -0.249   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       7.420  -1.789   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.086  -2.559   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       8.754   5.141   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       8.754   6.681   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      10.087   4.371   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      11.421   5.141   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.755   4.371   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      14.088   5.141   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      15.422   4.371   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.422   2.831   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.088   2.061   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.755   2.831   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      16.756   2.061   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      14.088   0.521   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      12.755  -0.249   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      16.756   5.141   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      18.089   4.371   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -1.916  -4.099   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -3.250  -1.789   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -3.250  -4.869   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -3.250  -6.409   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -1.916  -7.179   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -1.916  -8.719   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -3.250  -9.489   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -4.583  -8.719   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -4.583  -7.179   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -3.250 -11.029   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14    4   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16    6   15   17                                                  
CONECT   17   16   33                                                       
CONECT   18   13   23                                                       
CONECT   19    7   20                                                       
CONECT   20   10   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23   27   28                                                  
CONECT   23   18   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27   30                                                  
CONECT   27   22   26   29                                                  
CONECT   28   22                                                            
CONECT   29   27                                                            
CONECT   30   26                                                            
CONECT   31   25   32                                                       
CONECT   32   31   44                                                       
CONECT   33   17   34   38                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   42                                                  
CONECT   38   33   37                                                       
CONECT   39   34   50                                                       
CONECT   40   35                                                            
CONECT   41   36                                                            
CONECT   42   37   43                                                       
CONECT   43   42   56                                                       
CONECT   44   32   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   39   51   55                                                  
CONECT   51   50   52   57                                                  
CONECT   52   51   53   58                                                  
CONECT   53   52   54   59                                                  
CONECT   54   53   55   60                                                  
CONECT   55   50   54                                                       
CONECT   56   43   77   78                                                  
CONECT   57   51   62                                                       
CONECT   58   52                                                            
CONECT   59   53                                                            
CONECT   60   54   61                                                       
CONECT   61   60                                                            
CONECT   62   57   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   75                                                  
CONECT   69   68   70   72                                                  
CONECT   70   69   71   73                                                  
CONECT   71   66   70                                                       
CONECT   72   69                                                            
CONECT   73   70   74                                                       
CONECT   74   73                                                            
CONECT   75   68   76                                                       
CONECT   76   75                                                            
CONECT   77   56   79                                                       
CONECT   78   56                                                            
CONECT   79   77   80                                                       
CONECT   80   79   81   85                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84   86                                                  
CONECT   84   83   85                                                       
CONECT   85   80   84                                                       
CONECT   86   83                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  186    0
END
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3D PDB for HMDB0033725 (Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

COMPND    HMDB0033725
HETATM    1  C1  UNL     1      -9.841   1.391   3.802  1.00  0.00           C  
HETATM    2  O1  UNL     1     -10.339   0.887   2.610  1.00  0.00           O  
HETATM    3  C2  UNL     1      -9.505   0.504   1.558  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.131   0.606   1.651  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.330   0.226   0.603  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.883   0.333   0.729  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.267   0.801   1.776  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.781   0.858   1.798  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.113   0.486   0.844  1.00  0.00           O  
HETATM   10  O3  UNL     1      -3.157   1.340   2.949  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.752   1.415   3.143  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.431   0.221   4.133  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.211  -0.327   3.907  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.201  -1.209   2.843  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.071  -1.110   2.095  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.177  -1.548   2.784  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.457  -1.848   2.594  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.129  -1.791   1.366  1.00  0.00           C  
HETATM   19  C14 UNL     1       5.472  -2.154   1.210  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.088  -2.087  -0.034  1.00  0.00           C  
HETATM   21  O6  UNL     1       5.499  -1.668  -1.110  1.00  0.00           O  
HETATM   22  C16 UNL     1       4.729  -1.191  -2.038  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.419  -0.644  -3.155  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.569   0.409  -3.623  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.231   1.128  -4.732  1.00  0.00           C  
HETATM   26  O8  UNL     1       4.480   2.250  -5.142  1.00  0.00           O  
HETATM   27  C19 UNL     1       5.039   3.004  -6.213  1.00  0.00           C  
HETATM   28  O9  UNL     1       6.123   2.573  -6.672  1.00  0.00           O  
HETATM   29  C20 UNL     1       4.424   4.208  -6.768  1.00  0.00           C  
HETATM   30  C21 UNL     1       3.296   4.739  -5.977  1.00  0.00           C  
HETATM   31  O10 UNL     1       2.924   4.121  -4.922  1.00  0.00           O  
HETATM   32  O11 UNL     1       2.598   5.888  -6.314  1.00  0.00           O  
HETATM   33  C22 UNL     1       3.224  -0.207  -3.950  1.00  0.00           C  
HETATM   34  O12 UNL     1       2.257   0.083  -2.998  1.00  0.00           O  
HETATM   35  C23 UNL     1       3.307  -1.744  -4.016  1.00  0.00           C  
HETATM   36  O13 UNL     1       1.994  -2.197  -4.152  1.00  0.00           O  
HETATM   37  C24 UNL     1       3.814  -2.252  -2.697  1.00  0.00           C  
HETATM   38  O14 UNL     1       4.512  -3.412  -2.886  1.00  0.00           O  
HETATM   39  C25 UNL     1       7.448  -2.507  -0.052  1.00  0.00           C  
HETATM   40  C26 UNL     1       8.109  -2.938   1.067  1.00  0.00           C  
HETATM   41  O15 UNL     1       9.460  -3.350   1.015  1.00  0.00           O  
HETATM   42  C27 UNL     1       7.428  -2.965   2.248  1.00  0.00           C  
HETATM   43  C28 UNL     1       6.092  -2.575   2.353  1.00  0.00           C  
HETATM   44  O16 UNL     1       5.476  -2.621   3.493  1.00  0.00           O1+
HETATM   45  C29 UNL     1       4.196  -2.278   3.680  1.00  0.00           C  
HETATM   46  C30 UNL     1       3.724  -2.395   5.059  1.00  0.00           C  
HETATM   47  C31 UNL     1       2.622  -1.734   5.539  1.00  0.00           C  
HETATM   48  C32 UNL     1       2.180  -1.852   6.859  1.00  0.00           C  
HETATM   49  C33 UNL     1       2.857  -2.662   7.748  1.00  0.00           C  
HETATM   50  O17 UNL     1       2.396  -2.753   9.060  1.00  0.00           O  
HETATM   51  C34 UNL     1       3.972  -3.340   7.282  1.00  0.00           C  
HETATM   52  O18 UNL     1       4.640  -4.147   8.167  1.00  0.00           O  
HETATM   53  C35 UNL     1       4.378  -3.199   5.972  1.00  0.00           C  
HETATM   54  O19 UNL     1       0.979  -1.843   0.848  1.00  0.00           O  
HETATM   55  C36 UNL     1      -0.124  -2.620   0.857  1.00  0.00           C  
HETATM   56  C37 UNL     1      -0.383  -3.307  -0.487  1.00  0.00           C  
HETATM   57  O20 UNL     1      -0.605  -2.246  -1.371  1.00  0.00           O  
HETATM   58  C38 UNL     1      -0.900  -2.208  -2.696  1.00  0.00           C  
HETATM   59  O21 UNL     1      -0.996  -3.287  -3.300  1.00  0.00           O  
HETATM   60  C39 UNL     1      -1.087  -0.917  -3.330  1.00  0.00           C  
HETATM   61  C40 UNL     1      -1.364  -0.662  -4.568  1.00  0.00           C  
HETATM   62  C41 UNL     1      -1.534   0.699  -5.109  1.00  0.00           C  
HETATM   63  C42 UNL     1      -1.838   0.883  -6.451  1.00  0.00           C  
HETATM   64  C43 UNL     1      -2.026   2.168  -6.976  1.00  0.00           C  
HETATM   65  C44 UNL     1      -1.912   3.293  -6.177  1.00  0.00           C  
HETATM   66  O22 UNL     1      -2.104   4.576  -6.714  1.00  0.00           O  
HETATM   67  C45 UNL     1      -1.606   3.104  -4.844  1.00  0.00           C  
HETATM   68  C46 UNL     1      -1.429   1.829  -4.352  1.00  0.00           C  
HETATM   69  C47 UNL     1      -0.109  -3.556   2.004  1.00  0.00           C  
HETATM   70  O23 UNL     1       1.146  -4.076   2.258  1.00  0.00           O  
HETATM   71  C48 UNL     1      -0.540  -2.660   3.195  1.00  0.00           C  
HETATM   72  O24 UNL     1       0.037  -3.053   4.366  1.00  0.00           O  
HETATM   73  O25 UNL     1      -1.807   0.511   5.366  1.00  0.00           O  
HETATM   74  C49 UNL     1      -1.267   1.639   5.959  1.00  0.00           C  
HETATM   75  C50 UNL     1      -2.004   1.798   7.298  1.00  0.00           C  
HETATM   76  O26 UNL     1      -3.372   1.965   6.966  1.00  0.00           O  
HETATM   77  C51 UNL     1      -1.657   2.856   5.168  1.00  0.00           C  
HETATM   78  O27 UNL     1      -0.832   3.914   5.628  1.00  0.00           O  
HETATM   79  C52 UNL     1      -1.278   2.675   3.720  1.00  0.00           C  
HETATM   80  O28 UNL     1       0.109   2.788   3.628  1.00  0.00           O  
HETATM   81  C53 UNL     1      -7.886  -0.257  -0.541  1.00  0.00           C  
HETATM   82  C54 UNL     1      -9.291  -0.369  -0.652  1.00  0.00           C  
HETATM   83  O29 UNL     1      -9.892  -0.851  -1.787  1.00  0.00           O  
HETATM   84  C55 UNL     1      -9.235  -1.279  -2.933  1.00  0.00           C  
HETATM   85  C56 UNL     1     -10.089   0.014   0.404  1.00  0.00           C  
HETATM   86  O30 UNL     1     -11.459  -0.076   0.346  1.00  0.00           O  
HETATM   87  H1  UNL     1     -10.642   2.017   4.323  1.00  0.00           H  
HETATM   88  H2  UNL     1      -8.960   2.083   3.662  1.00  0.00           H  
HETATM   89  H3  UNL     1      -9.505   0.654   4.549  1.00  0.00           H  
HETATM   90  H4  UNL     1      -7.708   0.985   2.544  1.00  0.00           H  
HETATM   91  H5  UNL     1      -5.239   0.002  -0.106  1.00  0.00           H  
HETATM   92  H6  UNL     1      -5.798   1.151   2.639  1.00  0.00           H  
HETATM   93  H7  UNL     1      -1.254   1.124   2.229  1.00  0.00           H  
HETATM   94  H8  UNL     1      -2.170  -0.515   3.655  1.00  0.00           H  
HETATM   95  H9  UNL     1      -1.139  -0.916   2.275  1.00  0.00           H  
HETATM   96  H10 UNL     1       1.256  -0.110   1.696  1.00  0.00           H  
HETATM   97  H11 UNL     1       3.606  -1.454   0.499  1.00  0.00           H  
HETATM   98  H12 UNL     1       4.021  -0.349  -1.699  1.00  0.00           H  
HETATM   99  H13 UNL     1       4.445   1.084  -2.757  1.00  0.00           H  
HETATM  100  H14 UNL     1       6.239   1.468  -4.393  1.00  0.00           H  
HETATM  101  H15 UNL     1       5.344   0.433  -5.605  1.00  0.00           H  
HETATM  102  H16 UNL     1       5.162   5.042  -6.899  1.00  0.00           H  
HETATM  103  H17 UNL     1       4.026   3.951  -7.774  1.00  0.00           H  
HETATM  104  H18 UNL     1       3.103   6.703  -6.654  1.00  0.00           H  
HETATM  105  H19 UNL     1       2.853   0.116  -4.937  1.00  0.00           H  
HETATM  106  H20 UNL     1       1.568   0.700  -3.278  1.00  0.00           H  
HETATM  107  H21 UNL     1       3.886  -2.090  -4.872  1.00  0.00           H  
HETATM  108  H22 UNL     1       1.555  -1.801  -4.941  1.00  0.00           H  
HETATM  109  H23 UNL     1       2.983  -2.400  -1.966  1.00  0.00           H  
HETATM  110  H24 UNL     1       3.911  -4.223  -2.918  1.00  0.00           H  
HETATM  111  H25 UNL     1       7.937  -2.454  -1.014  1.00  0.00           H  
HETATM  112  H26 UNL     1       9.624  -4.355   0.834  1.00  0.00           H  
HETATM  113  H27 UNL     1       7.924  -3.295   3.139  1.00  0.00           H  
HETATM  114  H28 UNL     1       2.095  -1.068   4.891  1.00  0.00           H  
HETATM  115  H29 UNL     1       1.307  -1.323   7.210  1.00  0.00           H  
HETATM  116  H30 UNL     1       1.587  -2.249   9.384  1.00  0.00           H  
HETATM  117  H31 UNL     1       4.355  -4.258   9.125  1.00  0.00           H  
HETATM  118  H32 UNL     1       5.243  -3.739   5.587  1.00  0.00           H  
HETATM  119  H33 UNL     1      -1.063  -1.974   0.923  1.00  0.00           H  
HETATM  120  H34 UNL     1      -1.336  -3.894  -0.325  1.00  0.00           H  
HETATM  121  H35 UNL     1       0.387  -4.020  -0.780  1.00  0.00           H  
HETATM  122  H36 UNL     1      -0.989  -0.040  -2.672  1.00  0.00           H  
HETATM  123  H37 UNL     1      -1.472  -1.499  -5.241  1.00  0.00           H  
HETATM  124  H38 UNL     1      -1.938   0.037  -7.102  1.00  0.00           H  
HETATM  125  H39 UNL     1      -2.272   2.347  -8.014  1.00  0.00           H  
HETATM  126  H40 UNL     1      -3.013   5.020  -6.737  1.00  0.00           H  
HETATM  127  H41 UNL     1      -1.507   3.973  -4.201  1.00  0.00           H  
HETATM  128  H42 UNL     1      -1.188   1.737  -3.285  1.00  0.00           H  
HETATM  129  H43 UNL     1      -0.788  -4.385   1.829  1.00  0.00           H  
HETATM  130  H44 UNL     1       1.616  -4.186   1.390  1.00  0.00           H  
HETATM  131  H45 UNL     1      -1.635  -2.795   3.219  1.00  0.00           H  
HETATM  132  H46 UNL     1      -0.593  -3.116   5.138  1.00  0.00           H  
HETATM  133  H47 UNL     1      -0.178   1.596   6.120  1.00  0.00           H  
HETATM  134  H48 UNL     1      -1.691   2.700   7.842  1.00  0.00           H  
HETATM  135  H49 UNL     1      -1.972   0.875   7.893  1.00  0.00           H  
HETATM  136  H50 UNL     1      -3.897   2.220   7.761  1.00  0.00           H  
HETATM  137  H51 UNL     1      -2.735   3.107   5.280  1.00  0.00           H  
HETATM  138  H52 UNL     1      -1.312   4.561   6.175  1.00  0.00           H  
HETATM  139  H53 UNL     1      -1.705   3.525   3.119  1.00  0.00           H  
HETATM  140  H54 UNL     1       0.587   2.422   4.417  1.00  0.00           H  
HETATM  141  H55 UNL     1      -7.318  -0.562  -1.389  1.00  0.00           H  
HETATM  142  H56 UNL     1      -8.325  -1.858  -2.691  1.00  0.00           H  
HETATM  143  H57 UNL     1      -9.921  -1.949  -3.528  1.00  0.00           H  
HETATM  144  H58 UNL     1      -8.955  -0.469  -3.658  1.00  0.00           H  
HETATM  145  H59 UNL     1     -11.964  -0.433  -0.456  1.00  0.00           H  
CONECT    1    2   87   88   89
CONECT    2    3
CONECT    3    4    4   85
CONECT    4    5   90
CONECT    5    6   81   81
CONECT    6    7    7   91
CONECT    7    8   92
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   79   93
CONECT   12   13   73   94
CONECT   13   14
CONECT   14   15   71   95
CONECT   15   16   54   96
CONECT   16   17
CONECT   17   18   18   45
CONECT   18   19   97
CONECT   19   20   20   43
CONECT   20   21   39
CONECT   21   22
CONECT   22   23   37   98
CONECT   23   24
CONECT   24   25   33   99
CONECT   25   26  100  101
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30  102  103
CONECT   30   31   31   32
CONECT   32  104
CONECT   33   34   35  105
CONECT   34  106
CONECT   35   36   37  107
CONECT   36  108
CONECT   37   38  109
CONECT   38  110
CONECT   39   40   40  111
CONECT   40   41   42
CONECT   41  112
CONECT   42   43   43  113
CONECT   43   44
CONECT   44   45   45
CONECT   45   46
CONECT   46   47   47   53
CONECT   47   48  114
CONECT   48   49   49  115
CONECT   49   50   51
CONECT   50  116
CONECT   51   52   53   53
CONECT   52  117
CONECT   53  118
CONECT   54   55
CONECT   55   56   69  119
CONECT   56   57  120  121
CONECT   57   58
CONECT   58   59   59   60
CONECT   60   61   61  122
CONECT   61   62  123
CONECT   62   63   63   68
CONECT   63   64  124
CONECT   64   65   65  125
CONECT   65   66   67
CONECT   66  126
CONECT   67   68   68  127
CONECT   68  128
CONECT   69   70   71  129
CONECT   70  130
CONECT   71   72  131
CONECT   72  132
CONECT   73   74
CONECT   74   75   77  133
CONECT   75   76  134  135
CONECT   76  136
CONECT   77   78   79  137
CONECT   78  138
CONECT   79   80  139
CONECT   80  140
CONECT   81   82  141
CONECT   82   83   85   85
CONECT   83   84
CONECT   84  142  143  144
CONECT   85   86
CONECT   86  145
END
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SMILES for HMDB0033725 (Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC5=C(OC6OC(COC(=O)CC(O)=O)C(O)C(O)C6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O
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INCHI for HMDB0033725 (Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

InChI=1S/C56H58O30/c1-75-33-13-24(14-34(76-2)43(33)67)6-12-41(65)85-52-48(72)44(68)36(20-57)82-56(52)86-53-49(73)46(70)38(21-77-40(64)11-5-23-3-8-26(58)9-4-23)84-55(53)81-35-18-28-31(79-51(35)25-7-10-29(60)30(61)15-25)16-27(59)17-32(28)80-54-50(74)47(71)45(69)37(83-54)22-78-42(66)19-39(62)63/h3-18,36-38,44-50,52-57,68-74H,19-22H2,1-2H3,(H5-,58,59,60,61,62,63,64,65,67)/p+1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,3',4',5,7-Pentahydroxyflavylium(1+)HMDB
3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside], 5-O-(6-O-malonyl-b-D-glucopyranoside)HMDB
Chemical FormulaC56H59O30
Average Molecular Weight1212.0497
Monoisotopic Molecular Weight1211.309115548
IUPAC Name5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-1λ⁴-chromen-1-ylium
Traditional Name5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-1λ⁴-chromen-1-ylium
CAS Registry Number200396-70-9
SMILES
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC5=C(OC6OC(COC(=O)CC(O)=O)C(O)C(O)C6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O
InChI Identifier
InChI=1S/C56H58O30/c1-75-33-13-24(14-34(76-2)43(33)67)6-12-41(65)85-52-48(72)44(68)36(20-57)82-56(52)86-53-49(73)46(70)38(21-77-40(64)11-5-23-3-8-26(58)9-4-23)84-55(53)81-35-18-28-31(79-51(35)25-7-10-29(60)30(61)15-25)16-27(59)17-32(28)80-54-50(74)47(71)45(69)37(83-54)22-78-42(66)19-39(62)63/h3-18,36-38,44-50,52-57,68-74H,19-22H2,1-2H3,(H5-,58,59,60,61,62,63,64,65,67)/p+1
InChI KeyLWSFQZYPYMWZSK-UHFFFAOYSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position 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 ParentAnthocyanidin 3-O-6-p-coumaroyl glycosides
Alternative Parents
Substituents
  • Anthocyanidin 3-o-6-p-coumaroyl-glycoside
  • Anthocyanidin-3-o-glycoside
  • Anthocyanidin-5-o-glycoside
  • Anthocyanin
  • Flavonoid-3-o-glycoside
  • Hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Anthocyanidin
  • Phenolic glycoside
  • Coumaric acid ester
  • Tetracarboxylic acid or derivatives
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • 1-benzopyran
  • Dimethoxybenzene
  • Benzopyran
  • M-dimethoxybenzene
  • Methoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Catechol
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • Fatty acid ester
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Fatty acyl
  • Monocyclic benzene moiety
  • 1,3-dicarbonyl compound
  • Oxane
  • Heteroaromatic compound
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • 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 Solubility0.13 g/LALOGPS
logP2.56ALOGPS
logP2.22ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area466.17 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity292.33 m³·mol⁻¹ChemAxon
Polarizability115.27 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+H]+323.3730932474
DeepCCS[M-H]-321.71730932474
DeepCCS[M-2H]-355.7530932474
DeepCCS[M+Na]+329.52730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 10V, Positive-QTOFsplash10-03e9-1090000000-a2eed66a32a9743cba042016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 20V, Positive-QTOFsplash10-00lr-1090000000-9f9a370f47e7b982846d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 40V, Positive-QTOFsplash10-00l7-9550010021-56e5389223f5fdf97c462016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 10V, Negative-QTOFsplash10-03di-2090000000-1e468575f05b3c9ebf402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 20V, Negative-QTOFsplash10-0bu0-9360000000-71fffff36cc12fdeb6542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 40V, Negative-QTOFsplash10-0zfu-9400000000-e0a5fba0addd10e127b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 10V, Positive-QTOFsplash10-01ox-1940000003-edb7fdbcc1a6f2132cc12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 20V, Positive-QTOFsplash10-03xr-0540000019-a0b53ff73cd7ad7bfd2b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 40V, Positive-QTOFsplash10-014i-0941010012-2044e42588f22246dffc2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB011848
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751484
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
Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) → Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucosidedetails