Structure Database (LMSD)

Systematic Name
Malvidin 3-gentiobioside
Synonyms
LM ID
LMPK12010375
Formula
C29H35O17
Exact Mass
Calculate m/z
655.18743
Status
Curated
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)
MOXAYEOWSOYLFR-BTXJZROQSA-O
InChi (Click to copy)
InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(7-12-13(32)5-11(31)6-14(12)43-27)44-29-26(39)24(37)22(35)19(46-29)9-42-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-30,34-39H,8-9H2,1-2H3,(H2-,31,32,33)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/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](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAIGL0004
PubChem CID
44256980

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 545.39
Topological Polar Surface Area 273.12
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 1.95
Molar Refractivity 157.28

Admin

Created at
-
Updated at
13th Dec 2021