Structure Database (LMSD)

Systematic Name
Malvidin 3-glucoside-4-vinylcatechol
Synonyms
LM ID
LMPK12010436
Formula
C31H29O14
Exact Mass
Calculate m/z
625.155735
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)
RFTHDRVOYDHSOC-BGXVWEPQSA-O
InChi (Click to copy)
InChI=1S/C31H28O14/c1-40-21-6-13(7-22(41-2)25(21)36)29-30(45-31-28(39)27(38)26(37)23(11-32)44-31)15-10-18(12-3-4-16(34)17(35)5-12)42-19-8-14(33)9-20(43-29)24(15)19/h3-10,23,26-28,31-32,37-39H,11H2,1-2H3,(H3-,33,34,35,36)/p+1/t23-,26-,27+,28-,31+/m1/s1
SMILES (Click to copy)
C1(C2C=C(O)C(O)=CC=2)OC2C=C(O)C=C3[O+]=C(C4C=C(OC)C(O)=C(OC)C=4)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C(C=23)C=1

Other Databases

HMDB ID
HMDB0029240
METABOLOMICS ID
FL7ARXGL0005
PubChem CID
44257036

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 6
Aromatic Rings 5
Rotatable Bonds 7
Van der Waals Molecular Volume 508.90
Topological Polar Surface Area 225.27
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 4.53
Molar Refractivity 158.47

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Created at
-
Updated at
23rd Sep 2021