Structure Database (LMSD)

Systematic Name
Malvidin 3-(6''-p-caffeyglucoside)
Synonyms
LM ID
LMPK12010384
Formula
C32H31O15
Exact Mass
Calculate m/z
655.1663
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
LIEHUFTYLLDHTI-KWNZYCHBSA-O
InChi (Click to copy)
InChI=1S/C32H30O15/c1-42-22-8-15(9-23(43-2)27(22)38)31-24(12-17-19(35)10-16(33)11-21(17)45-31)46-32-30(41)29(40)28(39)25(47-32)13-44-26(37)6-4-14-3-5-18(34)20(36)7-14/h3-12,25,28-30,32,39-41H,13H2,1-2H3,(H4-,33,34,35,36,37,38)/p+1/t25-,28-,29+,30-,32-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=C(O)C(O)=CC=4)O3)=CC=2C(O)=C1

Other Databases

CHEBI ID
131452
METABOLOMICS ID
FL7AAIGL0013
PubChem CID
118797967

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 555.61
Topological Polar Surface Area 238.43
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 4.09
Molar Refractivity 164.28

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Created at
-
Updated at
13th Dec 2021