Structure Database (LMSD)

Systematic Name
Malvidin 3-O-(6-O-(4-O-caffeoyl-α-rhamnopyranosyl)-β-glucopyranoside)
Synonyms
LM ID
LMPK12010408
Formula
C38H41O19
Exact Mass
Calculate m/z
801.22421
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)
OTVHGFISQWNLDE-HVVLFMOCSA-O
InChi (Click to copy)
InChI=1S/C38H40O19/c1-15-35(57-28(43)7-5-16-4-6-20(40)22(42)8-16)32(47)34(49)37(53-15)52-14-27-30(45)31(46)33(48)38(56-27)55-26-13-19-21(41)11-18(39)12-23(19)54-36(26)17-9-24(50-2)29(44)25(10-17)51-3/h4-13,15,27,30-35,37-38,45-49H,14H2,1-3H3,(H4-,39,40,41,42,43,44)/p+1/t15-,27+,30+,31-,32-,33+,34+,35-,37+,38+/m0/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](CO[C@H]4[C@H](O)[C@H](O)[C@@H](OC(/C=C/C5C=CC(O)=C(O)C=5)=O)[C@H](C)O4)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAIGL0037
PubChem CID
44257013

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 6
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 682.21
Topological Polar Surface Area 299.42
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 4.37
Molar Refractivity 198.06

Admin

Created at
-
Updated at
13th Dec 2021