Structure Database (LMSD)

Systematic Name
Cyanidin 3-O-[6-O-(malonyl)-β-D-glucopyranoside]-7,3'-di-O-[6-O-(sinapyl)-β-D-glucopyranoside]
Synonyms
LM ID
LMPK12010206
Formula
C58H63O32
Exact Mass
Calculate m/z
1271.330255
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/
Phalaenopsis (#36459)
Magnoliopsida (#3398)
Acylated cyanidin glycosides in the red-purple flowers of Phalaenopsis,
Phytochemistry, 1997

String Representations

InChiKey (Click to copy)
FJMNHLRFAAHBAS-RMMTXYDMSA-O
InChi (Click to copy)
InChI=1S/C58H62O32/c1-77-32-11-23(12-33(78-2)44(32)66)5-9-41(63)81-20-37-46(68)49(71)52(74)56(88-37)84-26-16-29(60)27-18-36(87-58-54(76)51(73)48(70)39(90-58)22-83-43(65)19-40(61)62)55(85-30(27)17-26)25-7-8-28(59)31(15-25)86-57-53(75)50(72)47(69)38(89-57)21-82-42(64)10-6-24-13-34(79-3)45(67)35(14-24)80-4/h5-18,37-39,46-54,56-58,68-76H,19-22H2,1-4H3,(H4-,59,60,61,62,63,64,66,67)/p+1/t37-,38-,39-,46-,47-,48-,49+,50+,51+,52-,53-,54-,56-,57-,58-/m1/s1
SMILES (Click to copy)
C1(O)C=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=C(OC)C(O)=C(OC)C=3)=O)O2)C=C2[O+]=C(C3C=CC(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=C(OC)C(O)=C(OC)C=5)=O)O4)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(O)=O)=O)O3)=CC=12

Other Databases

METABOLOMICS ID
FL7AACGL0097
PubChem CID
44256811

Calculated Physicochemical Properties

Heavy Atoms 90
Rings 8
Aromatic Rings 5
Rotatable Bonds 26
Van der Waals Molecular Volume 1088.38
Topological Polar Surface Area 489.00
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 32
logP 4.48
Molar Refractivity 306.08

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Created at
-
Updated at
21st Dec 2021