Hmdb loader

Showing metabocard for YGM 4B (HMDB0035455)

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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 20:26:42 UTC
Update Date2022-03-07 02:54:31 UTC
HMDB IDHMDB0035455
Secondary Accession Numbers
  • HMDB35455
Metabolite Identification
Common NameYGM 4B
DescriptionYGM 4B 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. YGM 4B has been detected, but not quantified in, root vegetables. This could make YGM 4B a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on YGM 4B.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035455 (YGM 4B)


  Mrv0541 02241211482D          

 79 86  0  0  0  0            999 V2000
   -0.7144   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8580   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -3.7126    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4295   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7144   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  11   1
M  END
Download

3D MOL for HMDB0035455 (YGM 4B)

HMDB0035455
     RDKit          3D
YGM 4B
134141  0  0  0  0  0  0  0  0999 V2000
   -2.3562   -2.3788   -5.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -3.4782   -5.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -3.4912   -4.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592   -2.4332   -3.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633   -2.4325   -2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577   -1.3293   -1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -1.2120   -0.6273 O   0  0  0  0  0  3  0  0  0  0  0  0
   -6.2735   -0.2750    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4525   -0.1995    0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6524    0.7965    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8428    0.8720    2.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6685    1.7414    2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809    1.7207    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    2.6150    1.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394    3.7034    2.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252    3.6350    3.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    4.6055    3.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    4.4074    4.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277    4.4795    5.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151    6.0104    3.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    6.5183    4.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    6.1087    2.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514    7.3510    2.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430    5.0185    1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980    5.1600    0.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3563   -4.2540   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.0921   -1.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -2.9311   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301   -3.8899    0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373   -1.7693   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643   -0.7275   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648    0.4179   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9820    0.5593   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8309    1.6477   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6698    2.6728   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5403    3.7614   -1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    2.5631   -2.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5055    3.6127   -3.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216    1.4611   -2.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -5.1983   -2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -6.2734   -2.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1   7   1
M  END
Download

3D SDF for HMDB0035455 (YGM 4B)


  Mrv0541 02241211482D          

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 57 62  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 66  1  0  0  0  0
 60 61  1  0  0  0  0
 60 65  1  0  0  0  0
 61 62  1  0  0  0  0
 61 64  1  0  0  0  0
 62 63  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 69 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 72 77  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 75 79  1  0  0  0  0
 76 77  2  0  0  0  0
 76 78  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
HMDB0035455

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C(O)=C3)C(O)C(O)C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C(O)=C3)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C52H54O27/c1-70-33-14-23(6-9-28(33)57)48-34(17-25-31(73-48)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50)75-52-49(45(67)42(64)37(78-52)20-72-39(61)11-5-22-3-8-27(56)30(59)13-22)79-51-47(69)44(66)41(63)36(77-51)19-71-38(60)10-4-21-2-7-26(55)29(58)12-21/h2-17,35-37,40-47,49-53,62-69H,18-20H2,1H3,(H5-,54,55,56,57,58,59,60,61)/p+1

> <INCHI_KEY>
JKWOUUZKKXXXBN-UHFFFAOYSA-O

> <FORMULA>
C52H55O27

> <MOLECULAR_WEIGHT>
1111.9769

> <EXACT_MASS>
1111.293071554

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
107.43263870252436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
1.8972999999999975

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.283889594514912

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.659036825168193

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9477724927082933

> <JCHEM_POLAR_SURFACE_AREA>
433.8000000000001

> <JCHEM_REFRACTIVITY>
272.35650000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035455 (YGM 4B)

HMDB0035455
     RDKit          3D
YGM 4B
134141  0  0  0  0  0  0  0  0999 V2000
   -2.3562   -2.3788   -5.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -3.4782   -5.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -3.4912   -4.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592   -2.4332   -3.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633   -2.4325   -2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577   -1.3293   -1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -1.2120   -0.6273 O   0  0  0  0  0  3  0  0  0  0  0  0
   -6.2735   -0.2750    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4525   -0.1995    0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6524    0.7965    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8428    0.8720    2.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6685    1.7414    2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809    1.7207    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    2.6150    1.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394    3.7034    2.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252    3.6350    3.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    4.6055    3.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    4.4074    4.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277    4.4795    5.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151    6.0104    3.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    6.5183    4.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    6.1087    2.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514    7.3510    2.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430    5.0185    1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980    5.1600    0.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3172    0.6878    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459    0.6018   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433   -0.4243   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908   -0.5398   -1.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    0.2200   -2.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    0.5733   -0.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369    1.8299   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    2.3458    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    1.6238    1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899    0.3790    1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -0.1869    1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -0.2835    2.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    0.2721    2.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -0.2966    3.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    0.3431    3.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0924   -0.2221    4.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562   -1.4389    4.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0177   -1.9948    5.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444   -2.0681    4.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551   -3.2871    5.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.5103    4.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    1.8949   -1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603    2.6275   -1.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    0.5239   -2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    0.6496   -3.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -0.4548   -2.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584   -1.6013   -1.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   -2.6511   -2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -2.8225   -2.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -3.9312   -2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563   -4.2540   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.0921   -1.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -2.9311   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301   -3.8899    0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373   -1.7693   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643   -0.7275   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648    0.4179   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9820    0.5593   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8309    1.6477   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6698    2.6728   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5403    3.7614   -1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    2.5631   -2.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5055    3.6127   -3.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216    1.4611   -2.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -5.1983   -2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -6.2734   -2.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -5.0660   -1.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -4.7068   -0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893   -3.8759   -2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
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 76 77  1  0
 77 78  2  0
 78 79  1  0
 78  3  1  0
 28  6  1  0
 51 30  1  0
 74 53  1  0
 26  8  1  0
 46 39  1  0
 69 62  1  0
 24 15  1  0
  1 80  1  0
  1 81  1  0
  1 82  1  0
  4 83  1  0
  9 84  1  0
 11 85  1  0
 12 86  1  0
 15 87  1  0
 17 88  1  0
 18 89  1  0
 18 90  1  0
 19 91  1  0
 20 92  1  0
 21 93  1  0
 22 94  1  0
 23 95  1  0
 24 96  1  0
 25 97  1  0
 27 98  1  0
 30 99  1  0
 32100  1  0
 33101  1  0
 33102  1  0
 37103  1  0
 38104  1  0
 40105  1  0
 41106  1  0
 43107  1  0
 45108  1  0
 46109  1  0
 47110  1  0
 48111  1  0
 49112  1  0
 50113  1  0
 51114  1  0
 53115  1  0
 55116  1  0
 56117  1  0
 56118  1  0
 60119  1  0
 61120  1  0
 63121  1  0
 64122  1  0
 66123  1  0
 68124  1  0
 69125  1  0
 70126  1  0
 71127  1  0
 72128  1  0
 73129  1  0
 74130  1  0
 75131  1  0
 76132  1  0
 77133  1  0
 79134  1  0
M  CHG  1   7   1
M  END
Download

PDB for HMDB0035455 (YGM 4B)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.668  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.000  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.670  -3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.670  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.670  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.000  -6.930   0.000  0.00  0.00           O+1
HETATM   12  C   UNK     0      -2.668  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.001  -9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.001 -10.780   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.333 -11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.337  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.001  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.333  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.333  -8.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.668  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.337   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.337  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.337  -3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -12.003   0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.337   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -10.669   3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.668  -1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.668   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.001   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.001  -1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.333  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.333   0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.000   0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.000   2.310   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.670   2.310   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.670   5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.670   6.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.670  10.010   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.000  10.010   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.670  11.550   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.668  -1.540   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.668   0.000   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.000   0.770   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.000  -2.310   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       4.000  -3.850   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       6.670  -2.310   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       6.670   0.770   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       4.000   2.310   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.670   5.390   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       4.000   5.390   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       6.670   6.930   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      10.668   9.240   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      10.668   7.700   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      12.003  10.010   0.000  0.00  0.00           O+0
CONECT    1    2   34                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   23                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    2   11   13                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    8                                                            
CONECT   19   13   20                                                       
CONECT   20   19   21                                                       
CONECT   21   15   20   22                                                  
CONECT   22   21                                                            
CONECT   23    6   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   30                                                  
CONECT   28   23   27   29                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   26                                                            
CONECT   32   25   33                                                       
CONECT   33   32                                                            
CONECT   34    1   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   34   38   40                                                  
CONECT   40   39   57                                                       
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   48                                                       
CONECT   47   45                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   56                                                  
CONECT   53   52   54   55                                                  
CONECT   54   49   53                                                       
CONECT   55   53                                                            
CONECT   56   52                                                            
CONECT   57   40   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   66                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   62   64                                                  
CONECT   62   57   61   63                                                  
CONECT   63   62                                                            
CONECT   64   61                                                            
CONECT   65   60                                                            
CONECT   66   59   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68   71                                                       
CONECT   70   68                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73   77                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76   79                                                  
CONECT   76   75   77   78                                                  
CONECT   77   72   76                                                       
CONECT   78   76                                                            
CONECT   79   75                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  172    0
END
Download

3D PDB for HMDB0035455 (YGM 4B)

COMPND    HMDB0035455
HETATM    1  C1  UNL     1      -2.356  -2.379  -5.809  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.172  -3.478  -5.446  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.979  -3.491  -4.325  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.059  -2.433  -3.423  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.863  -2.433  -2.319  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.958  -1.329  -1.349  1.00  0.00           C  
HETATM    7  O2  UNL     1      -6.060  -1.212  -0.627  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -6.274  -0.275   0.256  1.00  0.00           C  
HETATM    9  C7  UNL     1      -7.452  -0.200   0.993  1.00  0.00           C  
HETATM   10  C8  UNL     1      -7.652   0.796   1.920  1.00  0.00           C  
HETATM   11  O3  UNL     1      -8.843   0.872   2.664  1.00  0.00           O  
HETATM   12  C9  UNL     1      -6.668   1.741   2.126  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.481   1.721   1.428  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.451   2.615   1.567  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.339   3.703   2.420  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.225   3.635   3.230  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.284   4.605   3.091  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.219   4.407   4.143  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.728   4.479   5.438  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.815   6.010   3.232  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.719   6.518   4.520  1.00  0.00           O  
HETATM   22  C15 UNL     1      -4.240   6.109   2.722  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.551   7.351   2.231  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.343   5.018   1.646  1.00  0.00           C  
HETATM   25  O9  UNL     1      -5.498   5.160   0.892  1.00  0.00           O  
HETATM   26  C17 UNL     1      -5.317   0.688   0.493  1.00  0.00           C  
HETATM   27  C18 UNL     1      -4.146   0.602  -0.238  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.943  -0.424  -1.180  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.791  -0.540  -1.894  1.00  0.00           O  
HETATM   30  C20 UNL     1      -1.657   0.220  -2.011  1.00  0.00           C  
HETATM   31  O11 UNL     1      -1.313   0.573  -0.625  1.00  0.00           O  
HETATM   32  C21 UNL     1      -0.737   1.830  -0.744  1.00  0.00           C  
HETATM   33  C22 UNL     1      -0.276   2.346   0.550  1.00  0.00           C  
HETATM   34  O12 UNL     1       0.655   1.624   1.282  1.00  0.00           O  
HETATM   35  C23 UNL     1       0.490   0.379   1.854  1.00  0.00           C  
HETATM   36  O13 UNL     1      -0.637  -0.187   1.702  1.00  0.00           O  
HETATM   37  C24 UNL     1       1.557  -0.283   2.612  1.00  0.00           C  
HETATM   38  C25 UNL     1       2.734   0.272   2.786  1.00  0.00           C  
HETATM   39  C26 UNL     1       3.841  -0.297   3.514  1.00  0.00           C  
HETATM   40  C27 UNL     1       5.053   0.343   3.621  1.00  0.00           C  
HETATM   41  C28 UNL     1       6.092  -0.222   4.337  1.00  0.00           C  
HETATM   42  C29 UNL     1       5.956  -1.439   4.968  1.00  0.00           C  
HETATM   43  O14 UNL     1       7.018  -1.995   5.688  1.00  0.00           O  
HETATM   44  C30 UNL     1       4.744  -2.068   4.855  1.00  0.00           C  
HETATM   45  O15 UNL     1       4.555  -3.287   5.466  1.00  0.00           O  
HETATM   46  C31 UNL     1       3.695  -1.510   4.138  1.00  0.00           C  
HETATM   47  C32 UNL     1       0.265   1.895  -1.863  1.00  0.00           C  
HETATM   48  O16 UNL     1       1.360   2.627  -1.410  1.00  0.00           O  
HETATM   49  C33 UNL     1       0.757   0.524  -2.249  1.00  0.00           C  
HETATM   50  O17 UNL     1       1.489   0.650  -3.427  1.00  0.00           O  
HETATM   51  C34 UNL     1      -0.444  -0.455  -2.494  1.00  0.00           C  
HETATM   52  O18 UNL     1      -0.158  -1.601  -1.740  1.00  0.00           O  
HETATM   53  C35 UNL     1       0.340  -2.651  -2.554  1.00  0.00           C  
HETATM   54  O19 UNL     1       1.632  -2.822  -2.184  1.00  0.00           O  
HETATM   55  C36 UNL     1       2.282  -3.931  -2.488  1.00  0.00           C  
HETATM   56  C37 UNL     1       3.356  -4.254  -1.412  1.00  0.00           C  
HETATM   57  O20 UNL     1       4.200  -3.092  -1.427  1.00  0.00           O  
HETATM   58  C38 UNL     1       5.248  -2.931  -0.564  1.00  0.00           C  
HETATM   59  O21 UNL     1       5.430  -3.890   0.255  1.00  0.00           O  
HETATM   60  C39 UNL     1       6.137  -1.769  -0.523  1.00  0.00           C  
HETATM   61  C40 UNL     1       6.064  -0.727  -1.305  1.00  0.00           C  
HETATM   62  C41 UNL     1       6.965   0.418  -1.236  1.00  0.00           C  
HETATM   63  C42 UNL     1       7.982   0.559  -0.328  1.00  0.00           C  
HETATM   64  C43 UNL     1       8.831   1.648  -0.276  1.00  0.00           C  
HETATM   65  C44 UNL     1       8.670   2.673  -1.181  1.00  0.00           C  
HETATM   66  O22 UNL     1       9.540   3.761  -1.108  1.00  0.00           O  
HETATM   67  C45 UNL     1       7.657   2.563  -2.108  1.00  0.00           C  
HETATM   68  O23 UNL     1       7.505   3.613  -3.022  1.00  0.00           O  
HETATM   69  C46 UNL     1       6.822   1.461  -2.138  1.00  0.00           C  
HETATM   70  C47 UNL     1       1.535  -5.198  -2.728  1.00  0.00           C  
HETATM   71  O24 UNL     1       2.267  -6.273  -2.236  1.00  0.00           O  
HETATM   72  C48 UNL     1       0.248  -5.066  -1.889  1.00  0.00           C  
HETATM   73  O25 UNL     1       0.557  -4.707  -0.604  1.00  0.00           O  
HETATM   74  C49 UNL     1      -0.489  -3.876  -2.532  1.00  0.00           C  
HETATM   75  O26 UNL     1      -0.733  -4.349  -3.858  1.00  0.00           O  
HETATM   76  C50 UNL     1      -5.641  -3.580  -2.107  1.00  0.00           C  
HETATM   77  C51 UNL     1      -5.584  -4.641  -2.975  1.00  0.00           C  
HETATM   78  C52 UNL     1      -4.752  -4.604  -4.089  1.00  0.00           C  
HETATM   79  O27 UNL     1      -4.712  -5.689  -4.953  1.00  0.00           O  
HETATM   80  H1  UNL     1      -3.089  -1.566  -6.098  1.00  0.00           H  
HETATM   81  H2  UNL     1      -1.727  -2.574  -6.670  1.00  0.00           H  
HETATM   82  H3  UNL     1      -1.850  -2.014  -4.901  1.00  0.00           H  
HETATM   83  H4  UNL     1      -3.443  -1.598  -3.675  1.00  0.00           H  
HETATM   84  H5  UNL     1      -8.244  -0.933   0.857  1.00  0.00           H  
HETATM   85  H6  UNL     1      -8.842   0.366   3.559  1.00  0.00           H  
HETATM   86  H7  UNL     1      -6.831   2.519   2.855  1.00  0.00           H  
HETATM   87  H8  UNL     1      -5.238   3.727   3.089  1.00  0.00           H  
HETATM   88  H9  UNL     1      -1.786   4.514   2.100  1.00  0.00           H  
HETATM   89  H10 UNL     1      -0.341   5.051   3.994  1.00  0.00           H  
HETATM   90  H11 UNL     1      -0.839   3.349   4.036  1.00  0.00           H  
HETATM   91  H12 UNL     1      -0.957   4.528   6.061  1.00  0.00           H  
HETATM   92  H13 UNL     1      -2.200   6.658   2.575  1.00  0.00           H  
HETATM   93  H14 UNL     1      -3.365   6.135   5.148  1.00  0.00           H  
HETATM   94  H15 UNL     1      -4.896   5.779   3.551  1.00  0.00           H  
HETATM   95  H16 UNL     1      -5.466   7.571   2.461  1.00  0.00           H  
HETATM   96  H17 UNL     1      -3.420   5.110   1.031  1.00  0.00           H  
HETATM   97  H18 UNL     1      -6.241   5.348   1.505  1.00  0.00           H  
HETATM   98  H19 UNL     1      -3.379   1.339  -0.081  1.00  0.00           H  
HETATM   99  H20 UNL     1      -1.891   1.203  -2.435  1.00  0.00           H  
HETATM  100  H21 UNL     1      -1.605   2.500  -1.056  1.00  0.00           H  
HETATM  101  H22 UNL     1       0.071   3.423   0.503  1.00  0.00           H  
HETATM  102  H23 UNL     1      -1.216   2.426   1.202  1.00  0.00           H  
HETATM  103  H24 UNL     1       1.344  -1.249   3.026  1.00  0.00           H  
HETATM  104  H25 UNL     1       2.865   1.264   2.323  1.00  0.00           H  
HETATM  105  H26 UNL     1       5.182   1.295   3.137  1.00  0.00           H  
HETATM  106  H27 UNL     1       7.063   0.254   4.444  1.00  0.00           H  
HETATM  107  H28 UNL     1       6.873  -2.888   6.134  1.00  0.00           H  
HETATM  108  H29 UNL     1       3.677  -3.758   5.392  1.00  0.00           H  
HETATM  109  H30 UNL     1       2.775  -2.067   4.099  1.00  0.00           H  
HETATM  110  H31 UNL     1      -0.177   2.418  -2.755  1.00  0.00           H  
HETATM  111  H32 UNL     1       2.106   2.593  -2.084  1.00  0.00           H  
HETATM  112  H33 UNL     1       1.378   0.156  -1.421  1.00  0.00           H  
HETATM  113  H34 UNL     1       1.289   1.510  -3.902  1.00  0.00           H  
HETATM  114  H35 UNL     1      -0.425  -0.627  -3.575  1.00  0.00           H  
HETATM  115  H36 UNL     1       0.370  -2.275  -3.630  1.00  0.00           H  
HETATM  116  H37 UNL     1       2.912  -3.755  -3.413  1.00  0.00           H  
HETATM  117  H38 UNL     1       3.880  -5.152  -1.768  1.00  0.00           H  
HETATM  118  H39 UNL     1       2.906  -4.454  -0.447  1.00  0.00           H  
HETATM  119  H40 UNL     1       6.927  -1.769   0.223  1.00  0.00           H  
HETATM  120  H41 UNL     1       5.274  -0.740  -2.047  1.00  0.00           H  
HETATM  121  H42 UNL     1       8.154  -0.211   0.394  1.00  0.00           H  
HETATM  122  H43 UNL     1       9.632   1.718   0.466  1.00  0.00           H  
HETATM  123  H44 UNL     1       9.472   4.547  -1.746  1.00  0.00           H  
HETATM  124  H45 UNL     1       6.772   3.558  -3.712  1.00  0.00           H  
HETATM  125  H46 UNL     1       6.046   1.426  -2.885  1.00  0.00           H  
HETATM  126  H47 UNL     1       1.268  -5.350  -3.804  1.00  0.00           H  
HETATM  127  H48 UNL     1       2.424  -6.950  -2.947  1.00  0.00           H  
HETATM  128  H49 UNL     1      -0.386  -5.948  -2.003  1.00  0.00           H  
HETATM  129  H50 UNL     1      -0.105  -4.062  -0.282  1.00  0.00           H  
HETATM  130  H51 UNL     1      -1.448  -3.790  -2.041  1.00  0.00           H  
HETATM  131  H52 UNL     1      -0.174  -3.812  -4.508  1.00  0.00           H  
HETATM  132  H53 UNL     1      -6.297  -3.654  -1.262  1.00  0.00           H  
HETATM  133  H54 UNL     1      -6.167  -5.557  -2.853  1.00  0.00           H  
HETATM  134  H55 UNL     1      -4.096  -5.641  -5.764  1.00  0.00           H  
CONECT    1    2   80   81   82
CONECT    2    3
CONECT    3    4    4   78
CONECT    4    5   83
CONECT    5    6   76   76
CONECT    6    7    7   28
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   84
CONECT   10   11   12   12
CONECT   11   85
CONECT   12   13   86
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   87
CONECT   16   17
CONECT   17   18   20   88
CONECT   18   19   89   90
CONECT   19   91
CONECT   20   21   22   92
CONECT   21   93
CONECT   22   23   24   94
CONECT   23   95
CONECT   24   25   96
CONECT   25   97
CONECT   26   27
CONECT   27   28   28   98
CONECT   28   29
CONECT   29   30
CONECT   30   31   51   99
CONECT   31   32
CONECT   32   33   47  100
CONECT   33   34  101  102
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   38  103
CONECT   38   39  104
CONECT   39   40   40   46
CONECT   40   41  105
CONECT   41   42   42  106
CONECT   42   43   44
CONECT   43  107
CONECT   44   45   46   46
CONECT   45  108
CONECT   46  109
CONECT   47   48   49  110
CONECT   48  111
CONECT   49   50   51  112
CONECT   50  113
CONECT   51   52  114
CONECT   52   53
CONECT   53   54   74  115
CONECT   54   55
CONECT   55   56   70  116
CONECT   56   57  117  118
CONECT   57   58
CONECT   58   59   59   60
CONECT   60   61   61  119
CONECT   61   62  120
CONECT   62   63   63   69
CONECT   63   64  121
CONECT   64   65   65  122
CONECT   65   66   67
CONECT   66  123
CONECT   67   68   69   69
CONECT   68  124
CONECT   69  125
CONECT   70   71   72  126
CONECT   71  127
CONECT   72   73   74  128
CONECT   73  129
CONECT   74   75  130
CONECT   75  131
CONECT   76   77  132
CONECT   77   78   78  133
CONECT   78   79
CONECT   79  134
END
Download

SMILES for HMDB0035455 (YGM 4B)

COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C(O)=C3)C(O)C(O)C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C(O)=C3)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2
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INCHI for HMDB0035455 (YGM 4B)

InChI=1S/C52H54O27/c1-70-33-14-23(6-9-28(33)57)48-34(17-25-31(73-48)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50)75-52-49(45(67)42(64)37(78-52)20-72-39(61)11-5-22-3-8-27(56)30(59)13-22)79-51-47(69)44(66)41(63)36(77-51)19-71-38(60)10-4-21-2-7-26(55)29(58)12-21/h2-17,35-37,40-47,49-53,62-69H,18-20H2,1H3,(H5-,54,55,56,57,58,59,60,61)/p+1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC52H55O27
Average Molecular Weight1111.9769
Monoisotopic Molecular Weight1111.293071554
IUPAC Name3-{[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-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
Traditional Name3-{[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-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C(O)=C3)C(O)C(O)C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C(O)=C3)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2
InChI Identifier
InChI=1S/C52H54O27/c1-70-33-14-23(6-9-28(33)57)48-34(17-25-31(73-48)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50)75-52-49(45(67)42(64)37(78-52)20-72-39(61)11-5-22-3-8-27(56)30(59)13-22)79-51-47(69)44(66)41(63)36(77-51)19-71-38(60)10-4-21-2-7-26(55)29(58)12-21/h2-17,35-37,40-47,49-53,62-69H,18-20H2,1H3,(H5-,54,55,56,57,58,59,60,61)/p+1
InChI KeyJKWOUUZKKXXXBN-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
  • Anthocyanin
  • Anthocyanidin-5-o-glycoside
  • Anthocyanidin-3-o-glycoside
  • Flavonoid-3-o-glycoside
  • 3p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • Anthocyanidin
  • Phenolic glycoside
  • Cinnamic acid ester
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • O-glycosyl compound
  • Disaccharide
  • Glycosyl compound
  • Benzopyran
  • Methoxyphenol
  • 1-benzopyran
  • Styrene
  • Phenol ether
  • Anisole
  • Phenoxy compound
  • Catechol
  • Methoxybenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Fatty acid ester
  • Oxane
  • Monocyclic benzene moiety
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Heteroaromatic compound
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Oxacycle
  • Acetal
  • Carbonyl group
  • Primary alcohol
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • 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 Solubility0.18 g/LALOGPS
logP2.52ALOGPS
logP1.9ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)6.66ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area433.8 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity272.36 m³·mol⁻¹ChemAxon
Polarizability107.43 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]+318.12330932474
DeepCCS[M-H]-316.39930932474
DeepCCS[M-2H]-350.43230932474
DeepCCS[M+Na]+324.37230932474
AllCCS[M+H]+301.832859911
AllCCS[M+H-H2O]+302.732859911
AllCCS[M+NH4]+301.032859911
AllCCS[M+Na]+300.732859911
AllCCS[M-H]-278.132859911
AllCCS[M+Na-2H]-283.532859911
AllCCS[M+HCOO]-289.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - YGM 4B 10V, Positive-QTOFsplash10-03di-0900000000-eabf9dd9a3ccd1238abb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - YGM 4B 20V, Positive-QTOFsplash10-03fr-1900000000-c9fbd5fc0bec8f2546b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - YGM 4B 40V, Positive-QTOFsplash10-03di-4900000001-fdcb8dab7109133ed1462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - YGM 4B 10V, Negative-QTOFsplash10-03di-1900000000-1f0951048181109f086c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - YGM 4B 20V, Negative-QTOFsplash10-03fr-2900000001-ff199455467d77c68e0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - YGM 4B 40V, Negative-QTOFsplash10-052f-9200000000-b08bd06b76d9bc4e45d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - YGM 4B 10V, Positive-QTOFsplash10-03di-3900300300-fed125688635a9ae5d882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - YGM 4B 20V, Positive-QTOFsplash10-03dr-3703416900-f9805590476b83d0d56e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - YGM 4B 40V, Positive-QTOFsplash10-03dr-0900000101-2e8e4bef137e2d0a690a2021-09-24Wishart 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 IDFDB014139
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751765
PDB IDNot Available
ChEBI ID180823
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 4B → 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-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-yliumdetails