Structure Database (LMSD)

Systematic Name
Malvidin 3-O-(6-O-(4-O-α-rhamnopyranosyl-β-glucopyranoside)-5-O-(6-O-malonyl-β-glucopyranoside)
Synonyms
LM ID
LMPK12010399
Formula
C38H47O24
Exact Mass
Calculate m/z
887.245735
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)
NQHOVUXXRSORBV-AASSCGIYSA-O
InChi (Click to copy)
InChI=1S/C38H46O24/c1-12-25(43)29(47)32(50)36(57-12)56-11-22-28(46)31(49)34(52)38(62-22)60-20-8-15-16(58-35(20)13-4-18(53-2)26(44)19(5-13)54-3)6-14(39)7-17(15)59-37-33(51)30(48)27(45)21(61-37)10-55-24(42)9-23(40)41/h4-8,12,21-22,25,27-34,36-38,43,45-52H,9-11H2,1-3H3,(H2-,39,40,41,44)/p+1/t12-,21+,22+,25-,27+,28+,29+,30-,31-,32+,33+,34+,36+,37+,38+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(=O)O)=O)O2)=CC(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](C)O4)O3)=CC1=2

Other Databases

METABOLOMICS ID
FL7AAIGL0028
PubChem CID
101740987

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 6
Aromatic Rings 3
Rotatable Bonds 15
Van der Waals Molecular Volume 744.98
Topological Polar Surface Area 377.48
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 24
logP 1.91
Molar Refractivity 207.29

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Created at
-
Updated at
20th Dec 2021