Structure Database (LMSD)

Common Name
Cyanidin 3-glucoside-7-rhamnoside
Systematic Name
3,5,7,3',4'-Pentahydroxyflavylium 3-glucoside-7-rhamnoside
Synonyms
LM ID
LMPK12010121
Formula
C27H31O15
Exact Mass
Calculate m/z
595.1663
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/
Cotinus coggygria (#269719)
Magnoliopsida (#3398)
Anthocyanins in leaves of Cotinus coggygria,
Phytochemistry, 1969

String Representations

InChiKey (Click to copy)
HSVSATCNPSDIIP-JZWVJSIWSA-O
InChi (Click to copy)
InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(38-9)39-11-5-14(30)12-7-17(41-27-24(37)22(35)20(33)18(8-28)42-27)25(40-16(12)6-11)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-28,32-37H,8H2,1H3,(H2-,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26-,27+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2[O+]=C(C3C=C(O)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0012
PubChem CID
44256726

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 493.21
Topological Polar Surface Area 254.66
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 2.03
Molar Refractivity 144.04

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Created at
-
Updated at
19th Nov 2024