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Showing metabocard for Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside) (HMDB0035452)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:26:28 UTC
Update Date2022-03-07 02:54:31 UTC
HMDB IDHMDB0035452
Secondary Accession Numbers
  • HMDB35452
Metabolite Identification
Common NamePelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside)
DescriptionPelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 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-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 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-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](e-) 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-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside).
Structure
Data?1563862721
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035452 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside))


  Mrv0541 02241208082D          

 70 76  0  0  0  0            999 V2000
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M  CHG  1  12   1
M  END
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3D MOL for HMDB0035452 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside))

HMDB0035452
     RDKit          3D
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-gl...
119125  0  0  0  0  0  0  0  0999 V2000
    6.2659    2.7508   -5.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427    1.8392   -4.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887    1.0679   -5.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272    1.6385   -3.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990    2.6113   -2.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5768    3.5801   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247    4.0197    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    2.5317    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870    0.5893    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428   -1.5569   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3403   -5.9663   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
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 66115  1  0
 67116  1  0
 68117  1  0
 69118  1  0
 70119  1  0
M  CHG  1  19   1
M  END
Download

3D SDF for HMDB0035452 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside))


  Mrv0541 02241208082D          

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 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
HMDB0035452

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(O)C=C3)OC2OC2=CC3=C(OC4OC(COC(=O)CC(O)=O)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H48O25/c46-15-27-33(54)36(57)40(61)44(67-27)70-42-38(59)35(56)29(16-62-31(52)10-3-18-1-6-20(47)7-2-18)69-45(42)66-26-13-23-24(64-41(26)19-4-8-21(48)9-5-19)11-22(49)12-25(23)65-43-39(60)37(58)34(55)28(68-43)17-63-32(53)14-30(50)51/h1-13,27-29,33-40,42-46,54-61H,14-17H2,(H3-,47,48,49,50,51,52)/p+1

> <INCHI_KEY>
MEMCAMOQDXSLTL-UHFFFAOYSA-O

> <FORMULA>
C45H49O25

> <MOLECULAR_WEIGHT>
989.8556

> <EXACT_MASS>
989.256292118

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
94.69487585943477

> <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-hydroxyphenyl)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>
1.18

> <JCHEM_LOGP>
-0.40640000000000337

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.659405458436034

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3242247756612

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678966004708503

> <JCHEM_POLAR_SURFACE_AREA>
401.18000000000006

> <JCHEM_REFRACTIVITY>
235.8785000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-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-hydroxyphenyl)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 HMDB0035452 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside))

HMDB0035452
     RDKit          3D
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-gl...
119125  0  0  0  0  0  0  0  0999 V2000
    6.2659    2.7508   -5.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427    1.8392   -4.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887    1.0679   -5.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272    1.6385   -3.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990    2.6113   -2.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413    3.3997   -3.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224    2.6932   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446    3.7000   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754    3.7234    0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482    2.4984    1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    2.2143    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    0.8444    1.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675   -0.2539    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132   -0.3180    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3822   -1.5322    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380   -1.5795    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -2.7014    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -2.7045    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -3.8246    0.8255 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.3520   -3.8965    1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -5.2464    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -6.2368    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981   -7.5537    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -8.0001    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -9.3349    1.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -7.0400    1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -5.7024    1.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193   -2.7443    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -2.6245    1.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -2.6641    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -2.7160    0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117   -1.5413   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -1.8619   -1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110   -0.8563   -2.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    0.2029   -2.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    0.4239   -2.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    1.1540   -3.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    0.9471   -4.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302    1.8535   -5.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    2.9844   -5.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591    3.8171   -6.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457    3.5286   -7.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728    4.3572   -8.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468    2.4048   -7.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330    1.5930   -6.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -0.3995    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    0.8362   -0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -0.2813    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560    0.8326    2.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409   -1.5382    2.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -1.7947    2.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -2.0423    3.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -1.0653    3.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7611   -1.3281    2.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5373   -0.0665    2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1359    0.4586    3.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6702   -2.4148    3.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3459   -3.0081    2.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8290   -3.4422    3.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3225   -4.7175    3.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099   -3.3981    3.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929   -3.7558    1.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   -1.5236    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966   -1.4974    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    2.9912    2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357    2.2751    3.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    4.2887    2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    5.2847    2.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155    4.8082    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782    5.8815    1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3634    0.9508   -6.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9646    0.5962   -3.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3041    1.7484   -3.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467    4.6789   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    3.5801   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247    4.0197    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    2.5317    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870    0.5893    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428   -1.5569   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1873   -3.6427    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403   -5.9663   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -8.3081   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593  -10.0111    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -7.3569    2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -5.0656    2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -3.6122    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410   -1.3172   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106   -2.3666   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905   -2.6627   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    1.9800   -4.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    0.0622   -4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    3.2414   -5.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926    4.7016   -7.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988    5.1089   -8.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5020    2.1401   -7.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437    0.6811   -5.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335   -0.4679    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    1.5449    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -0.0606    2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    1.3019    2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -1.5893    3.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -1.9403    4.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2889   -1.6395    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3720   -0.2405    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189    0.7387    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0771    0.6901    3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3858   -1.9579    3.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8012   -2.2797    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954   -3.3010    4.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9105   -5.0614    4.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -4.1804    3.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628   -4.5903    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -0.5800    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597    3.2221    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    1.3151    3.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    4.1317    3.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    5.1813    3.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    5.1866    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    6.7083    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
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 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
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 32 46  1  0
 46 47  1  0
 46 48  1  0
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 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
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 57 58  1  0
 57 59  1  0
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 67 69  1  0
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 66115  1  0
 67116  1  0
 68117  1  0
 69118  1  0
 70119  1  0
M  CHG  1  19   1
M  END
Download

PDB for HMDB0035452 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 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       4.003  -5.005   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.668  -5.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.336  -5.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.001  -5.775   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001  -7.315   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.333  -8.085   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.333  -3.465   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.333  -5.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.665  -5.775   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.665  -7.315   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.000  -8.085   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.336  -8.085   0.000  0.00  0.00           O+1
HETATM   13  C   UNK     0       2.668  -7.315   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.003  -8.085   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.315   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.670  -8.085   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.003  -9.625   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -10.395   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.670  -9.625   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.004 -10.395   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.003  -3.465   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.665  -2.695   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.000  -3.465   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.335  -2.695   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -1.155   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.000  -0.385   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.665  -1.155   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.333  -0.385   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.000   1.155   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.667  -0.385   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.667  -3.465   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.002  -2.695   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.668  -2.695   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.668  -1.155   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.003  -0.385   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -1.155   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -2.695   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.670  -3.465   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.670  -0.385   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.003   1.155   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.336  -0.385   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.336   1.155   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.001   1.925   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.001   3.465   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.333   1.155   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.336   4.235   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.336   5.775   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.001   6.545   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.001   8.085   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.336   8.855   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.668   8.085   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.668   6.545   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.336  10.395   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.004  -2.695   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.004  -1.155   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.336  -0.385   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.671  -1.155   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.671  -2.695   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.336  -3.465   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       9.336  -5.005   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      12.003  -3.465   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      12.003  -0.385   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       9.336   1.155   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      10.671   1.925   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -9.334  -3.465   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -10.669  -2.695   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -9.334  -5.005   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -10.669  -5.775   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -10.669  -7.315   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -12.003  -5.005   0.000  0.00  0.00           O+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                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  152    0
END
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3D PDB for HMDB0035452 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside))

COMPND    HMDB0035452
HETATM    1  O1  UNL     1       6.266   2.751  -5.362  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.043   1.839  -4.938  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.689   1.068  -5.878  1.00  0.00           O  
HETATM    4  C2  UNL     1       7.227   1.639  -3.481  1.00  0.00           C  
HETATM    5  C3  UNL     1       6.399   2.611  -2.721  1.00  0.00           C  
HETATM    6  O3  UNL     1       5.641   3.400  -3.363  1.00  0.00           O  
HETATM    7  O4  UNL     1       6.422   2.693  -1.315  1.00  0.00           O  
HETATM    8  C4  UNL     1       5.545   3.700  -0.794  1.00  0.00           C  
HETATM    9  C5  UNL     1       5.575   3.723   0.706  1.00  0.00           C  
HETATM   10  O5  UNL     1       5.248   2.498   1.231  1.00  0.00           O  
HETATM   11  C6  UNL     1       3.877   2.214   1.048  1.00  0.00           C  
HETATM   12  O6  UNL     1       3.642   0.844   1.105  1.00  0.00           O  
HETATM   13  C7  UNL     1       4.367  -0.254   0.881  1.00  0.00           C  
HETATM   14  C8  UNL     1       5.713  -0.318   0.595  1.00  0.00           C  
HETATM   15  C9  UNL     1       6.382  -1.532   0.391  1.00  0.00           C  
HETATM   16  O7  UNL     1       7.738  -1.580   0.104  1.00  0.00           O  
HETATM   17  C10 UNL     1       5.676  -2.701   0.475  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.303  -2.704   0.760  1.00  0.00           C  
HETATM   19  O8  UNL     1       3.665  -3.825   0.825  1.00  0.00           O1+
HETATM   20  C12 UNL     1       2.352  -3.897   1.076  1.00  0.00           C  
HETATM   21  C13 UNL     1       1.788  -5.246   1.118  1.00  0.00           C  
HETATM   22  C14 UNL     1       2.488  -6.237   0.389  1.00  0.00           C  
HETATM   23  C15 UNL     1       2.098  -7.554   0.407  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.017  -8.000   1.124  1.00  0.00           C  
HETATM   25  O9  UNL     1       0.679  -9.335   1.101  1.00  0.00           O  
HETATM   26  C17 UNL     1       0.331  -7.040   1.838  1.00  0.00           C  
HETATM   27  C18 UNL     1       0.729  -5.702   1.819  1.00  0.00           C  
HETATM   28  C19 UNL     1       1.619  -2.744   1.268  1.00  0.00           C  
HETATM   29  O10 UNL     1       0.324  -2.624   1.481  1.00  0.00           O  
HETATM   30  C20 UNL     1      -0.943  -2.664   1.705  1.00  0.00           C  
HETATM   31  O11 UNL     1      -1.639  -2.716   0.465  1.00  0.00           O  
HETATM   32  C21 UNL     1      -1.812  -1.541  -0.207  1.00  0.00           C  
HETATM   33  C22 UNL     1      -1.441  -1.862  -1.648  1.00  0.00           C  
HETATM   34  O12 UNL     1      -1.511  -0.856  -2.536  1.00  0.00           O  
HETATM   35  C23 UNL     1      -0.786   0.203  -2.889  1.00  0.00           C  
HETATM   36  O13 UNL     1       0.313   0.424  -2.325  1.00  0.00           O  
HETATM   37  C24 UNL     1      -1.237   1.154  -3.950  1.00  0.00           C  
HETATM   38  C25 UNL     1      -2.355   0.947  -4.572  1.00  0.00           C  
HETATM   39  C26 UNL     1      -2.830   1.854  -5.612  1.00  0.00           C  
HETATM   40  C27 UNL     1      -2.146   2.984  -5.977  1.00  0.00           C  
HETATM   41  C28 UNL     1      -2.659   3.817  -6.973  1.00  0.00           C  
HETATM   42  C29 UNL     1      -3.846   3.529  -7.604  1.00  0.00           C  
HETATM   43  O14 UNL     1      -4.373   4.357  -8.605  1.00  0.00           O  
HETATM   44  C30 UNL     1      -4.547   2.405  -7.259  1.00  0.00           C  
HETATM   45  C31 UNL     1      -4.033   1.593  -6.277  1.00  0.00           C  
HETATM   46  C32 UNL     1      -1.085  -0.399   0.326  1.00  0.00           C  
HETATM   47  O15 UNL     1      -1.568   0.836  -0.207  1.00  0.00           O  
HETATM   48  C33 UNL     1      -1.185  -0.281   1.852  1.00  0.00           C  
HETATM   49  O16 UNL     1      -1.956   0.833   2.221  1.00  0.00           O  
HETATM   50  C34 UNL     1      -1.641  -1.538   2.516  1.00  0.00           C  
HETATM   51  O17 UNL     1      -2.979  -1.795   2.311  1.00  0.00           O  
HETATM   52  C35 UNL     1      -3.778  -2.042   3.410  1.00  0.00           C  
HETATM   53  O18 UNL     1      -4.745  -1.065   3.407  1.00  0.00           O  
HETATM   54  C36 UNL     1      -5.761  -1.328   2.496  1.00  0.00           C  
HETATM   55  C37 UNL     1      -6.537  -0.066   2.253  1.00  0.00           C  
HETATM   56  O19 UNL     1      -7.136   0.459   3.388  1.00  0.00           O  
HETATM   57  C38 UNL     1      -6.670  -2.415   3.048  1.00  0.00           C  
HETATM   58  O20 UNL     1      -7.346  -3.008   2.011  1.00  0.00           O  
HETATM   59  C39 UNL     1      -5.829  -3.442   3.771  1.00  0.00           C  
HETATM   60  O21 UNL     1      -6.322  -4.717   3.490  1.00  0.00           O  
HETATM   61  C40 UNL     1      -4.410  -3.398   3.358  1.00  0.00           C  
HETATM   62  O22 UNL     1      -4.393  -3.756   1.979  1.00  0.00           O  
HETATM   63  C41 UNL     1       2.359  -1.524   1.199  1.00  0.00           C  
HETATM   64  C42 UNL     1       3.697  -1.497   0.950  1.00  0.00           C  
HETATM   65  C43 UNL     1       3.102   2.991   2.052  1.00  0.00           C  
HETATM   66  O23 UNL     1       3.036   2.275   3.283  1.00  0.00           O  
HETATM   67  C44 UNL     1       3.810   4.289   2.363  1.00  0.00           C  
HETATM   68  O24 UNL     1       2.959   5.285   2.796  1.00  0.00           O  
HETATM   69  C45 UNL     1       4.616   4.808   1.185  1.00  0.00           C  
HETATM   70  O25 UNL     1       5.378   5.882   1.621  1.00  0.00           O  
HETATM   71  H1  UNL     1       7.363   0.951  -6.829  1.00  0.00           H  
HETATM   72  H2  UNL     1       6.965   0.596  -3.172  1.00  0.00           H  
HETATM   73  H3  UNL     1       8.304   1.748  -3.252  1.00  0.00           H  
HETATM   74  H4  UNL     1       5.947   4.679  -1.211  1.00  0.00           H  
HETATM   75  H5  UNL     1       4.577   3.580  -1.272  1.00  0.00           H  
HETATM   76  H6  UNL     1       6.625   4.020   0.996  1.00  0.00           H  
HETATM   77  H7  UNL     1       3.686   2.532   0.019  1.00  0.00           H  
HETATM   78  H8  UNL     1       6.287   0.589   0.521  1.00  0.00           H  
HETATM   79  H9  UNL     1       8.143  -1.557  -0.814  1.00  0.00           H  
HETATM   80  H10 UNL     1       6.187  -3.643   0.319  1.00  0.00           H  
HETATM   81  H11 UNL     1       3.340  -5.966  -0.191  1.00  0.00           H  
HETATM   82  H12 UNL     1       2.655  -8.308  -0.175  1.00  0.00           H  
HETATM   83  H13 UNL     1       1.059 -10.011   1.778  1.00  0.00           H  
HETATM   84  H14 UNL     1      -0.523  -7.357   2.407  1.00  0.00           H  
HETATM   85  H15 UNL     1       0.168  -5.066   2.452  1.00  0.00           H  
HETATM   86  H16 UNL     1      -1.325  -3.612   2.208  1.00  0.00           H  
HETATM   87  H17 UNL     1      -2.941  -1.317  -0.303  1.00  0.00           H  
HETATM   88  H18 UNL     1      -0.411  -2.367  -1.626  1.00  0.00           H  
HETATM   89  H19 UNL     1      -2.190  -2.663  -1.943  1.00  0.00           H  
HETATM   90  H20 UNL     1      -0.593   1.980  -4.146  1.00  0.00           H  
HETATM   91  H21 UNL     1      -2.946   0.062  -4.298  1.00  0.00           H  
HETATM   92  H22 UNL     1      -1.204   3.241  -5.504  1.00  0.00           H  
HETATM   93  H23 UNL     1      -2.093   4.702  -7.234  1.00  0.00           H  
HETATM   94  H24 UNL     1      -4.999   5.109  -8.320  1.00  0.00           H  
HETATM   95  H25 UNL     1      -5.502   2.140  -7.743  1.00  0.00           H  
HETATM   96  H26 UNL     1      -4.544   0.681  -5.954  1.00  0.00           H  
HETATM   97  H27 UNL     1      -0.033  -0.468   0.021  1.00  0.00           H  
HETATM   98  H28 UNL     1      -1.090   1.545   0.330  1.00  0.00           H  
HETATM   99  H29 UNL     1      -0.167  -0.061   2.217  1.00  0.00           H  
HETATM  100  H30 UNL     1      -1.512   1.302   2.941  1.00  0.00           H  
HETATM  101  H31 UNL     1      -1.267  -1.589   3.523  1.00  0.00           H  
HETATM  102  H32 UNL     1      -3.203  -1.940   4.367  1.00  0.00           H  
HETATM  103  H33 UNL     1      -5.289  -1.640   1.550  1.00  0.00           H  
HETATM  104  H34 UNL     1      -7.372  -0.241   1.509  1.00  0.00           H  
HETATM  105  H35 UNL     1      -5.919   0.739   1.804  1.00  0.00           H  
HETATM  106  H36 UNL     1      -8.077   0.690   3.218  1.00  0.00           H  
HETATM  107  H37 UNL     1      -7.386  -1.958   3.740  1.00  0.00           H  
HETATM  108  H38 UNL     1      -7.801  -2.280   1.483  1.00  0.00           H  
HETATM  109  H39 UNL     1      -5.895  -3.301   4.861  1.00  0.00           H  
HETATM  110  H40 UNL     1      -6.911  -5.061   4.189  1.00  0.00           H  
HETATM  111  H41 UNL     1      -3.793  -4.180   3.848  1.00  0.00           H  
HETATM  112  H42 UNL     1      -4.963  -4.590   1.942  1.00  0.00           H  
HETATM  113  H43 UNL     1       1.875  -0.580   1.350  1.00  0.00           H  
HETATM  114  H44 UNL     1       2.060   3.222   1.781  1.00  0.00           H  
HETATM  115  H45 UNL     1       3.202   1.315   3.041  1.00  0.00           H  
HETATM  116  H46 UNL     1       4.570   4.132   3.182  1.00  0.00           H  
HETATM  117  H47 UNL     1       2.674   5.181   3.749  1.00  0.00           H  
HETATM  118  H48 UNL     1       3.964   5.187   0.358  1.00  0.00           H  
HETATM  119  H49 UNL     1       4.908   6.708   1.785  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   71
CONECT    4    5   72   73
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   74   75
CONECT    9   10   69   76
CONECT   10   11
CONECT   11   12   65   77
CONECT   12   13
CONECT   13   14   14   64
CONECT   14   15   78
CONECT   15   16   17   17
CONECT   16   79
CONECT   17   18   80
CONECT   18   19   19   64
CONECT   19   20
CONECT   20   21   28   28
CONECT   21   22   22   27
CONECT   22   23   81
CONECT   23   24   24   82
CONECT   24   25   26
CONECT   25   83
CONECT   26   27   27   84
CONECT   27   85
CONECT   28   29   63
CONECT   29   30
CONECT   30   31   50   86
CONECT   31   32
CONECT   32   33   46   87
CONECT   33   34   88   89
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   38   90
CONECT   38   39   91
CONECT   39   40   40   45
CONECT   40   41   92
CONECT   41   42   42   93
CONECT   42   43   44
CONECT   43   94
CONECT   44   45   45   95
CONECT   45   96
CONECT   46   47   48   97
CONECT   47   98
CONECT   48   49   50   99
CONECT   49  100
CONECT   50   51  101
CONECT   51   52
CONECT   52   53   61  102
CONECT   53   54
CONECT   54   55   57  103
CONECT   55   56  104  105
CONECT   56  106
CONECT   57   58   59  107
CONECT   58  108
CONECT   59   60   61  109
CONECT   60  110
CONECT   61   62  111
CONECT   62  112
CONECT   63   64   64  113
CONECT   65   66   67  114
CONECT   66  115
CONECT   67   68   69  116
CONECT   68  117
CONECT   69   70  118
CONECT   70  119
END
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SMILES for HMDB0035452 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside))

OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(O)C=C3)OC2OC2=CC3=C(OC4OC(COC(=O)CC(O)=O)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O
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INCHI for HMDB0035452 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside))

InChI=1S/C45H48O25/c46-15-27-33(54)36(57)40(61)44(67-27)70-42-38(59)35(56)29(16-62-31(52)10-3-18-1-6-20(47)7-2-18)69-45(42)66-26-13-23-24(64-41(26)19-4-8-21(48)9-5-19)11-22(49)12-25(23)65-43-39(60)37(58)34(55)28(68-43)17-63-32(53)14-30(50)51/h1-13,27-29,33-40,42-46,54-61H,14-17H2,(H3-,47,48,49,50,51,52)/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-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](e-), 5-O-(6-O-malonyl-b-D-glucopyranoside)HMDB
Chemical FormulaC45H49O25
Average Molecular Weight989.8556
Monoisotopic Molecular Weight989.256292118
IUPAC Name5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)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-hydroxyphenyl)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 Number218963-76-9
SMILES
OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(O)C=C3)OC2OC2=CC3=C(OC4OC(COC(=O)CC(O)=O)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C45H48O25/c46-15-27-33(54)36(57)40(61)44(67-27)70-42-38(59)35(56)29(16-62-31(52)10-3-18-1-6-20(47)7-2-18)69-45(42)66-26-13-23-24(64-41(26)19-4-8-21(48)9-5-19)11-22(49)12-25(23)65-43-39(60)37(58)34(55)28(68-43)17-63-32(53)14-30(50)51/h1-13,27-29,33-40,42-46,54-61H,14-17H2,(H3-,47,48,49,50,51,52)/p+1
InChI KeyMEMCAMOQDXSLTL-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
  • 4'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Anthocyanidin
  • Phenolic glycoside
  • Coumaric acid ester
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • 1-benzopyran
  • Benzopyran
  • Tricarboxylic acid or derivatives
  • Styrene
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • 1,3-dicarbonyl compound
  • Oxane
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Enoate ester
  • Heteroaromatic compound
  • Alpha,beta-unsaturated carboxylic ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Oxacycle
  • Polyol
  • Organoheterocyclic compound
  • 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 Solubility0.34 g/LALOGPS
logP1.18ALOGPS
logP-0.41ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area401.18 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity235.88 m³·mol⁻¹ChemAxon
Polarizability94.69 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]+293.08730932474
DeepCCS[M-H]-291.32430932474
DeepCCS[M-2H]-325.35630932474
DeepCCS[M+Na]+299.43630932474
AllCCS[M+H]+283.032859911
AllCCS[M+H-H2O]+283.732859911
AllCCS[M+NH4]+282.332859911
AllCCS[M+Na]+282.132859911
AllCCS[M-H]-270.532859911
AllCCS[M+Na-2H]-275.932859911
AllCCS[M+HCOO]-281.732859911

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, 2022.4.06 minutes32390414
Predicted by Siyang on May 30, 202213.5513 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.48 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid337.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2106.7 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 Acid161.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid209.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid111.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid410.7 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 Acid482.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)946.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid876.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid528.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1343.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid329.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid345.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate421.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA442.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water257.2 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-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside) 10V, Positive-QTOFsplash10-0f6x-9401000008-a4b0a270fdcbd464e6db2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside) 20V, Positive-QTOFsplash10-0ue9-9500000008-18e3493f53c65bc7f69e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside) 40V, Positive-QTOFsplash10-0ikd-9711000010-598d65df35bd73c01bd72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside) 10V, Negative-QTOFsplash10-000i-4500000009-84c3943518f7fb4be7de2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside) 20V, Negative-QTOFsplash10-06vi-5900000002-47edd8a20b1b65ff643f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside) 40V, Negative-QTOFsplash10-0lxx-9800000000-9b9c9243745439f9029a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside) 10V, Positive-QTOFsplash10-009b-0810050396-4b10b3e3b993718ae4272021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside) 20V, Positive-QTOFsplash10-02bf-0920121553-1bc3fd37708f099a77192021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside) 40V, Positive-QTOFsplash10-00ke-2900000442-bcd4abc9b9165f8e66ca2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB014136
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751762
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-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside) → Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranosidedetails
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside) → 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-yliumdetails