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Showing metabocard for Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) (HMDB0035453)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:26:32 UTC
Update Date2022-03-07 02:54:31 UTC
HMDB IDHMDB0035453
Secondary Accession Numbers
  • HMDB35453
Metabolite Identification
Common NamePelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside)
DescriptionPelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-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. Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) has been detected, but not quantified in, brassicas. This could make pelargonidin 3-O-[b-D-glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(e)-cinnamoyl-(->6)]-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 Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside).
Structure
Data?1563862721
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035453 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))


  Mrv0541 02241209472D          

 72 78  0  0  0  0            999 V2000
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M  CHG  1  12   1
M  END
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3D MOL for HMDB0035453 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

HMDB0035453
     RDKit          3D
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoy...
123129  0  0  0  0  0  0  0  0999 V2000
    8.1067   -6.3705   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0467   -6.0192    0.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7160   -5.1739    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -4.6402    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368   -3.8019    2.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -3.2003    2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709   -3.3021    1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -2.7103    1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706   -2.8897    0.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6767   -0.3606    1.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    0.2100    1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    1.5733    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0102    5.8720   -2.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
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 70122  1  0
 72123  1  0
M  CHG  1  43   1
M  END
Download

3D SDF for HMDB0035453 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))


  Mrv0541 02241209472D          

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M  CHG  1  12   1
M  END
> <DATABASE_ID>
HMDB0035453

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(OC3=CC4=C(OC5OC(COC(=O)CC(O)=O)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H50O26/c1-63-26-10-18(2-8-23(26)50)3-9-32(53)64-16-30-36(57)39(60)43(72-45-41(62)37(58)34(55)28(15-47)69-45)46(71-30)68-27-13-22-24(66-42(27)19-4-6-20(48)7-5-19)11-21(49)12-25(22)67-44-40(61)38(59)35(56)29(70-44)17-65-33(54)14-31(51)52/h2-13,28-30,34-41,43-47,55-62H,14-17H2,1H3,(H3-,48,49,50,51,52,53)/p+1

> <INCHI_KEY>
XGPCPGROCKPKCA-UHFFFAOYSA-O

> <FORMULA>
C46H51O26

> <MOLECULAR_WEIGHT>
1019.8815

> <EXACT_MASS>
1019.266856804

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
97.69574595976076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
-0.6591000000000027

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.659928422169025

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3242250173354897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678966004708503

> <JCHEM_POLAR_SURFACE_AREA>
410.4100000000001

> <JCHEM_REFRACTIVITY>
242.3417000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035453 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

HMDB0035453
     RDKit          3D
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoy...
123129  0  0  0  0  0  0  0  0999 V2000
    8.1067   -6.3705   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0467   -6.0192    0.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7160   -5.1739    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -4.6402    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368   -3.8019    2.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -3.2003    2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709   -3.3021    1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -2.7103    1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706   -2.8897    0.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -1.9422    2.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -1.3922    2.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -0.3606    1.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    0.2100    1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    1.5733    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    1.8709    0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    2.1664   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    1.0945   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287    1.3304   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    0.3147   -2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505   -0.9340   -2.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318   -1.9908   -2.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213   -2.2930   -2.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8508   -4.5484    0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9815   -5.2002   -2.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -3.8986   -1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6931   -3.9981   -4.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2979    0.5861   -2.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833    1.8356   -2.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0628    2.0884   -3.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3009    2.8439   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173    2.5928   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336    3.5098   -0.6739 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3964    3.3756    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    4.5625    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    5.8247    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480    6.9756    0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    6.9260    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    8.0994    2.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    5.7178    2.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0288    3.0294   -1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437    3.8019   -1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    4.9938   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858    5.6748   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    6.8792   -0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    5.8867   -1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    6.3496   -3.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0102    5.8720   -2.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    3.7881   -2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    3.8824   -3.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    1.5340    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    2.7064    1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635    0.7114    2.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437    0.0861    2.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2768   -4.0349    3.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9642   -5.3919    2.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4521   -0.8473    3.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087   -0.7010    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    2.0957    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4569   -1.5414   -3.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441   -2.4973   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2007   -2.5435   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2843   -3.8795   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1183   -6.6087    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4571   -4.8371   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103   -3.2342    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -2.8047   -3.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7624   -0.2206   -3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9827    1.9574   -3.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7246    3.8399   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    5.8367   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    7.9522    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    8.3282    3.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    5.6723    3.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8626    5.9594   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331    5.0562   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210    6.9789    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    6.7961   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237    7.0986   -3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351    5.2637   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    6.7441   -3.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8146    3.1601   -4.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6634    2.5832    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382    1.2480    3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649    0.0079    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7091   -2.8341    4.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0222   -3.7962    4.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2061   -5.9916    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
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 72123  1  0
M  CHG  1  43   1
M  END
Download

PDB for HMDB0035453 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

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       4.000  -5.004   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.665  -5.776   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.333  -5.006   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.001  -5.774   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.001  -7.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.333  -8.084   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.333  -3.464   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.333  -5.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.668  -5.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.668  -7.314   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.003  -8.084   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.333  -8.084   0.000  0.00  0.00           O+1
HETATM   13  C   UNK     0       2.665  -7.314   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.000  -8.084   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.667  -8.084   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.000  -9.624   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -10.394   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.667  -9.624   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002 -10.394   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.000  -3.466   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.668  -2.694   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.003  -3.464   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.335  -2.694   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -1.154   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.003  -0.384   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.668  -1.154   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.333  -0.384   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.003   1.156   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.670  -0.384   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.670  -3.464   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.002  -2.694   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.665  -2.696   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.665  -1.156   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.000  -0.386   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -1.156   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -2.696   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.667  -3.466   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.667  -0.384   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.000   1.154   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.333  -0.386   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.333   1.154   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.001   1.924   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.001   3.464   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.333   1.154   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.333   4.234   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.333   5.774   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.001   6.544   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.001   8.086   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.333   8.857   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.668   8.086   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.665   6.544   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.333  10.394   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.002  -2.696   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.002  -1.156   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.337  -0.386   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.669  -1.154   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.669  -2.694   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.337  -3.466   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       9.337  -5.006   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      12.003  -3.464   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      12.003  -0.384   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       9.337   1.156   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      10.669   1.926   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -9.336  -3.464   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -10.671  -2.694   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -9.336  -5.004   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -10.671  -5.774   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -10.671  -7.314   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -12.003  -5.004   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       4.000   8.854   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       4.000  10.394   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5   10                                                       
CONECT    7    8   22                                                       
CONECT    8    4    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    6    9   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13                                                       
CONECT   13    2   12   14                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   19                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   16   18   20                                                  
CONECT   20   19                                                            
CONECT   21    1   33   37                                                  
CONECT   22    7   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   22   26   28                                                  
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   24   32                                                       
CONECT   32   31   65                                                       
CONECT   33   21   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   21   36   38                                                  
CONECT   38   37   54                                                       
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   34   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   46                                                       
CONECT   45   43                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52   71                                                  
CONECT   52   47   51                                                       
CONECT   53   50                                                            
CONECT   54   38   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   63                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   61                                                  
CONECT   59   54   58   60                                                  
CONECT   60   59                                                            
CONECT   61   58                                                            
CONECT   62   57                                                            
CONECT   63   56   64                                                       
CONECT   64   63                                                            
CONECT   65   32   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   51   72                                                       
CONECT   72   71                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  156    0
END
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3D PDB for HMDB0035453 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

COMPND    HMDB0035453
HETATM    1  C1  UNL     1       8.107  -6.371  -0.474  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.047  -6.019   0.524  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.716  -5.174   1.579  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.427  -4.640   1.669  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.037  -3.802   2.687  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.712  -3.200   2.761  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.771  -3.302   1.862  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.470  -2.710   1.933  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.671  -2.890   0.944  1.00  0.00           O  
HETATM   10  O3  UNL     1       2.959  -1.942   2.972  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.642  -1.392   2.869  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.677  -0.361   1.754  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.465   0.210   1.513  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.500   1.573   1.129  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.643   1.871   0.543  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.765   2.166  -0.031  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.371   1.094  -0.792  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.529   1.330  -1.441  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.124   0.315  -2.170  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.551  -0.934  -2.221  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.132  -1.991  -2.996  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.321  -2.293  -2.361  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.265  -3.088  -1.247  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.668  -3.484  -0.812  1.00  0.00           C  
HETATM   25  O8  UNL     1      -6.590  -4.290   0.341  1.00  0.00           O  
HETATM   26  C18 UNL     1      -7.754  -4.816   0.906  1.00  0.00           C  
HETATM   27  O9  UNL     1      -8.851  -4.548   0.358  1.00  0.00           O  
HETATM   28  C19 UNL     1      -7.697  -5.660   2.111  1.00  0.00           C  
HETATM   29  C20 UNL     1      -9.079  -6.149   2.481  1.00  0.00           C  
HETATM   30  O10 UNL     1      -9.178  -6.852   3.522  1.00  0.00           O  
HETATM   31  O11 UNL     1     -10.194  -5.858   1.746  1.00  0.00           O  
HETATM   32  C21 UNL     1      -4.440  -4.321  -1.420  1.00  0.00           C  
HETATM   33  O12 UNL     1      -4.982  -5.200  -2.349  1.00  0.00           O  
HETATM   34  C22 UNL     1      -3.037  -3.899  -1.836  1.00  0.00           C  
HETATM   35  O13 UNL     1      -2.463  -3.172  -0.812  1.00  0.00           O  
HETATM   36  C23 UNL     1      -3.159  -3.101  -3.105  1.00  0.00           C  
HETATM   37  O14 UNL     1      -3.693  -3.998  -4.074  1.00  0.00           O  
HETATM   38  C24 UNL     1      -5.298   0.586  -2.827  1.00  0.00           C  
HETATM   39  C25 UNL     1      -5.883   1.836  -2.767  1.00  0.00           C  
HETATM   40  O15 UNL     1      -7.063   2.088  -3.438  1.00  0.00           O  
HETATM   41  C26 UNL     1      -5.301   2.844  -2.040  1.00  0.00           C  
HETATM   42  C27 UNL     1      -4.117   2.593  -1.371  1.00  0.00           C  
HETATM   43  O16 UNL     1      -3.534   3.510  -0.674  1.00  0.00           O1+
HETATM   44  C28 UNL     1      -2.396   3.376   0.003  1.00  0.00           C  
HETATM   45  C29 UNL     1      -1.942   4.562   0.717  1.00  0.00           C  
HETATM   46  C30 UNL     1      -2.375   5.825   0.270  1.00  0.00           C  
HETATM   47  C31 UNL     1      -2.048   6.976   0.926  1.00  0.00           C  
HETATM   48  C32 UNL     1      -1.276   6.926   2.057  1.00  0.00           C  
HETATM   49  O17 UNL     1      -0.915   8.099   2.762  1.00  0.00           O  
HETATM   50  C33 UNL     1      -0.829   5.718   2.534  1.00  0.00           C  
HETATM   51  C34 UNL     1      -1.182   4.541   1.837  1.00  0.00           C  
HETATM   52  C35 UNL     1       1.716   1.755   0.224  1.00  0.00           C  
HETATM   53  O18 UNL     1       1.811   2.941  -0.412  1.00  0.00           O  
HETATM   54  C36 UNL     1       2.029   3.029  -1.746  1.00  0.00           C  
HETATM   55  O19 UNL     1       3.244   3.802  -1.840  1.00  0.00           O  
HETATM   56  C37 UNL     1       3.075   4.994  -1.164  1.00  0.00           C  
HETATM   57  C38 UNL     1       4.386   5.675  -0.948  1.00  0.00           C  
HETATM   58  O20 UNL     1       4.273   6.879  -0.252  1.00  0.00           O  
HETATM   59  C39 UNL     1       2.058   5.887  -1.840  1.00  0.00           C  
HETATM   60  O21 UNL     1       2.451   6.350  -3.076  1.00  0.00           O  
HETATM   61  C40 UNL     1       0.731   5.189  -1.964  1.00  0.00           C  
HETATM   62  O22 UNL     1       0.010   5.872  -2.985  1.00  0.00           O  
HETATM   63  C41 UNL     1       0.925   3.788  -2.436  1.00  0.00           C  
HETATM   64  O23 UNL     1       1.188   3.882  -3.826  1.00  0.00           O  
HETATM   65  C42 UNL     1       2.985   1.534   1.088  1.00  0.00           C  
HETATM   66  O24 UNL     1       3.657   2.706   1.342  1.00  0.00           O  
HETATM   67  C43 UNL     1       2.663   0.711   2.303  1.00  0.00           C  
HETATM   68  O25 UNL     1       3.844   0.086   2.722  1.00  0.00           O  
HETATM   69  C44 UNL     1       8.010  -3.501   3.650  1.00  0.00           C  
HETATM   70  C45 UNL     1       9.277  -4.035   3.548  1.00  0.00           C  
HETATM   71  C46 UNL     1       9.667  -4.880   2.520  1.00  0.00           C  
HETATM   72  O26 UNL     1      10.964  -5.392   2.462  1.00  0.00           O  
HETATM   73  H1  UNL     1       8.652  -6.887  -1.296  1.00  0.00           H  
HETATM   74  H2  UNL     1       7.601  -5.490  -0.929  1.00  0.00           H  
HETATM   75  H3  UNL     1       7.309  -7.045  -0.100  1.00  0.00           H  
HETATM   76  H4  UNL     1       6.720  -4.926   0.903  1.00  0.00           H  
HETATM   77  H5  UNL     1       5.492  -2.619   3.643  1.00  0.00           H  
HETATM   78  H6  UNL     1       5.023  -3.897   0.977  1.00  0.00           H  
HETATM   79  H7  UNL     1       0.868  -2.117   2.648  1.00  0.00           H  
HETATM   80  H8  UNL     1       1.452  -0.847   3.815  1.00  0.00           H  
HETATM   81  H9  UNL     1       2.109  -0.701   0.823  1.00  0.00           H  
HETATM   82  H10 UNL     1       0.721   2.096   2.103  1.00  0.00           H  
HETATM   83  H11 UNL     1      -1.883   0.135  -0.817  1.00  0.00           H  
HETATM   84  H12 UNL     1      -4.457  -1.541  -3.972  1.00  0.00           H  
HETATM   85  H13 UNL     1      -4.844  -2.497  -0.422  1.00  0.00           H  
HETATM   86  H14 UNL     1      -7.201  -2.543  -0.462  1.00  0.00           H  
HETATM   87  H15 UNL     1      -7.284  -3.879  -1.625  1.00  0.00           H  
HETATM   88  H16 UNL     1      -7.118  -6.609   1.950  1.00  0.00           H  
HETATM   89  H17 UNL     1      -7.233  -5.169   2.984  1.00  0.00           H  
HETATM   90  H18 UNL     1     -10.782  -6.603   1.334  1.00  0.00           H  
HETATM   91  H19 UNL     1      -4.406  -4.861  -0.431  1.00  0.00           H  
HETATM   92  H20 UNL     1      -4.331  -5.911  -2.582  1.00  0.00           H  
HETATM   93  H21 UNL     1      -2.457  -4.837  -2.013  1.00  0.00           H  
HETATM   94  H22 UNL     1      -3.010  -3.234   0.037  1.00  0.00           H  
HETATM   95  H23 UNL     1      -2.148  -2.805  -3.400  1.00  0.00           H  
HETATM   96  H24 UNL     1      -3.038  -4.227  -4.748  1.00  0.00           H  
HETATM   97  H25 UNL     1      -5.762  -0.221  -3.400  1.00  0.00           H  
HETATM   98  H26 UNL     1      -7.983   1.957  -3.056  1.00  0.00           H  
HETATM   99  H27 UNL     1      -5.725   3.840  -1.966  1.00  0.00           H  
HETATM  100  H28 UNL     1      -2.985   5.837  -0.622  1.00  0.00           H  
HETATM  101  H29 UNL     1      -2.377   7.952   0.581  1.00  0.00           H  
HETATM  102  H30 UNL     1      -1.610   8.328   3.492  1.00  0.00           H  
HETATM  103  H31 UNL     1      -0.221   5.672   3.430  1.00  0.00           H  
HETATM  104  H32 UNL     1      -0.845   3.620   2.286  1.00  0.00           H  
HETATM  105  H33 UNL     1       1.734   0.925  -0.481  1.00  0.00           H  
HETATM  106  H34 UNL     1       2.140   2.082  -2.281  1.00  0.00           H  
HETATM  107  H35 UNL     1       2.640   4.743  -0.177  1.00  0.00           H  
HETATM  108  H36 UNL     1       4.863   5.959  -1.935  1.00  0.00           H  
HETATM  109  H37 UNL     1       5.133   5.056  -0.424  1.00  0.00           H  
HETATM  110  H38 UNL     1       3.421   6.979   0.222  1.00  0.00           H  
HETATM  111  H39 UNL     1       1.843   6.796  -1.192  1.00  0.00           H  
HETATM  112  H40 UNL     1       3.124   7.099  -3.001  1.00  0.00           H  
HETATM  113  H41 UNL     1       0.135   5.264  -1.028  1.00  0.00           H  
HETATM  114  H42 UNL     1       0.416   6.744  -3.182  1.00  0.00           H  
HETATM  115  H43 UNL     1      -0.049   3.259  -2.382  1.00  0.00           H  
HETATM  116  H44 UNL     1       1.815   3.160  -4.101  1.00  0.00           H  
HETATM  117  H45 UNL     1       3.716   0.891   0.496  1.00  0.00           H  
HETATM  118  H46 UNL     1       4.663   2.583   1.335  1.00  0.00           H  
HETATM  119  H47 UNL     1       2.238   1.248   3.142  1.00  0.00           H  
HETATM  120  H48 UNL     1       4.465   0.008   1.971  1.00  0.00           H  
HETATM  121  H49 UNL     1       7.709  -2.834   4.448  1.00  0.00           H  
HETATM  122  H50 UNL     1      10.022  -3.796   4.299  1.00  0.00           H  
HETATM  123  H51 UNL     1      11.206  -5.992   1.683  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3
CONECT    3    4    4   71
CONECT    4    5   76
CONECT    5    6   69   69
CONECT    6    7    7   77
CONECT    7    8   78
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   79   80
CONECT   12   13   67   81
CONECT   13   14
CONECT   14   15   52   82
CONECT   15   16
CONECT   16   17   17   44
CONECT   17   18   83
CONECT   18   19   19   42
CONECT   19   20   38
CONECT   20   21
CONECT   21   22   36   84
CONECT   22   23
CONECT   23   24   32   85
CONECT   24   25   86   87
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   88   89
CONECT   29   30   30   31
CONECT   31   90
CONECT   32   33   34   91
CONECT   33   92
CONECT   34   35   36   93
CONECT   35   94
CONECT   36   37   95
CONECT   37   96
CONECT   38   39   39   97
CONECT   39   40   41
CONECT   40   98
CONECT   41   42   42   99
CONECT   42   43
CONECT   43   44   44
CONECT   44   45
CONECT   45   46   46   51
CONECT   46   47  100
CONECT   47   48   48  101
CONECT   48   49   50
CONECT   49  102
CONECT   50   51   51  103
CONECT   51  104
CONECT   52   53   65  105
CONECT   53   54
CONECT   54   55   63  106
CONECT   55   56
CONECT   56   57   59  107
CONECT   57   58  108  109
CONECT   58  110
CONECT   59   60   61  111
CONECT   60  112
CONECT   61   62   63  113
CONECT   62  114
CONECT   63   64  115
CONECT   64  116
CONECT   65   66   67  117
CONECT   66  118
CONECT   67   68  119
CONECT   68  120
CONECT   69   70  121
CONECT   70   71   71  122
CONECT   71   72
CONECT   72  123
END
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SMILES for HMDB0035453 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

COC1=CC(\C=C\C(=O)OCC2OC(OC3=CC4=C(OC5OC(COC(=O)CC(O)=O)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC=C1O
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INCHI for HMDB0035453 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

InChI=1S/C46H50O26/c1-63-26-10-18(2-8-23(26)50)3-9-32(53)64-16-30-36(57)39(60)43(72-45-41(62)37(58)34(55)28(15-47)69-45)46(71-30)68-27-13-22-24(66-42(27)19-4-6-20(48)7-5-19)11-21(49)12-25(22)67-44-40(61)38(59)35(56)29(70-44)17-65-33(54)14-31(51)52/h2-13,28-30,34-41,43-47,55-62H,14-17H2,1H3,(H3-,48,49,50,51,52,53)/p+1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3,4',5,7-Tetrahydroxyflavylium(1+), 8ciHMDB
3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside](e-), 5-O-(6-O-malonyl-b-D-glucopyranoside)HMDB
Chemical FormulaC46H51O26
Average Molecular Weight1019.8815
Monoisotopic Molecular Weight1019.266856804
IUPAC Name5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium
Traditional Name5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium
CAS Registry Number218963-77-0
SMILES
COC1=CC(\C=C\C(=O)OCC2OC(OC3=CC4=C(OC5OC(COC(=O)CC(O)=O)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC=C1O
InChI Identifier
InChI=1S/C46H50O26/c1-63-26-10-18(2-8-23(26)50)3-9-32(53)64-16-30-36(57)39(60)43(72-45-41(62)37(58)34(55)28(15-47)69-45)46(71-30)68-27-13-22-24(66-42(27)19-4-6-20(48)7-5-19)11-21(49)12-25(22)67-44-40(61)38(59)35(56)29(70-44)17-65-33(54)14-31(51)52/h2-13,28-30,34-41,43-47,55-62H,14-17H2,1H3,(H3-,48,49,50,51,52,53)/p+1
InChI KeyXGPCPGROCKPKCA-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
  • 4'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Anthocyanidin
  • Phenolic glycoside
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Cinnamic acid ester
  • Hydroxycinnamic acid or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • Methoxyphenol
  • 1-benzopyran
  • Tricarboxylic acid or derivatives
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Styrene
  • Phenol
  • Alkyl aryl ether
  • Fatty acid ester
  • 1-hydroxy-2-unsubstituted benzenoid
  • Oxane
  • 1,3-dicarbonyl compound
  • Benzenoid
  • Monocyclic benzene moiety
  • Fatty acyl
  • Heteroaromatic compound
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Oxacycle
  • Acetal
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • 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 Solubility0.35 g/LALOGPS
logP1.27ALOGPS
logP-0.66ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area410.41 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity242.34 m³·mol⁻¹ChemAxon
Polarizability97.7 ųChemAxon
Number of Rings7ChemAxon
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]+305.70530932474
DeepCCS[M-H]-303.90530932474
DeepCCS[M-2H]-337.93830932474
DeepCCS[M+Na]+311.85330932474
AllCCS[M+H]+287.932859911
AllCCS[M+H-H2O]+288.732859911
AllCCS[M+NH4]+287.232859911
AllCCS[M+Na]+287.032859911
AllCCS[M-H]-274.832859911
AllCCS[M+Na-2H]-280.332859911
AllCCS[M+HCOO]-286.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.99 minutes32390414
Predicted by Siyang on May 30, 202213.7456 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.5 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid334.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2162.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid210.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid164.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid210.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid112.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid411.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid478.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)894.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid899.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid525.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1322.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid329.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid343.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate434.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA473.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water274.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 10V, Positive-QTOFsplash10-0089-9200000000-d6366b0a8092db3565c02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 20V, Positive-QTOFsplash10-01q9-9200000001-b540bf5bf2eea54694cf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 40V, Positive-QTOFsplash10-03ed-9710000010-ec041b863d04506acf452016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 10V, Negative-QTOFsplash10-016r-9300000000-938d8c274b924e459bb42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 20V, Negative-QTOFsplash10-01t9-6900000000-ffabe66915b6e9e14f382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 40V, Negative-QTOFsplash10-0lxx-9800000000-582ce8c3fa15ded7c1912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 10V, Positive-QTOFsplash10-0g4i-9310020513-a3f7a86285d49dee1d032021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 20V, Positive-QTOFsplash10-00di-1100031900-23e3e5cd05047a88be1c2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 40V, Positive-QTOFsplash10-00dj-3930020422-b64ea04903a6439101ca2021-09-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014137
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751763
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
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) → Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranosidedetails