Structure Database (LMSD)

Systematic Name
Malvidin 3-O-[6-O-[4-O-[4-O-(6-O-caffeoyl-β-D-glucopyranosyl)caffeoyl]-α-L-rhamnosyl]-β-D-glucopyranoside]-5-O-β-D-glucopyranoside
Synonyms
LM ID
LMPK12010397
Formula
C59H67O32
Exact Mass
Calculate m/z
1287.361555
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)
ABHQAJURQQRCCE-ROUNSZIUSA-O
InChi (Click to copy)
InChI=1S/C59H66O32/c1-22-54(91-41(66)11-7-24-5-9-31(30(64)13-24)85-57-51(76)47(72)44(69)38(89-57)20-81-40(65)10-6-23-4-8-28(62)29(63)12-23)49(74)53(78)56(83-22)82-21-39-45(70)48(73)52(77)59(90-39)87-36-18-27-32(84-55(36)25-14-34(79-2)42(67)35(15-25)80-3)16-26(61)17-33(27)86-58-50(75)46(71)43(68)37(19-60)88-58/h4-18,22,37-39,43-54,56-60,68-78H,19-21H2,1-3H3,(H4-,61,62,63,64,65,67)/p+1/b11-7+/t22-,37+,38+,39+,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53+,54-,56+,57+,58+,59+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)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](OC(/C=C/C5C=CC(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C7C=CC(=C(O)C=7)O)=O)O6)=C(O)C=5)=O)[C@H](C)O4)O3)=CC1=2

Other Databases

METABOLOMICS ID
FL7AAIGL0026
PubChem CID
44257002

Calculated Physicochemical Properties

Heavy Atoms 91
Rings 9
Aromatic Rings 5
Rotatable Bonds 22
Van der Waals Molecular Volume 1098.60
Topological Polar Surface Area 508.39
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 32
logP 4.42
Molar Refractivity 312.30

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Created at
-
Updated at
13th Dec 2021