Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-malonyllaminaribioside)
Synonyms
LM ID
LMPK12010143
Formula
C30H33O19
Exact Mass
Calculate m/z
697.16161
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/
Allium cepa (#4679)
Magnoliopsida (#3398)
Malonylated anthocyanins from bulbs of red onion, Allium cepa L.,
Biosci Biotechnol Biochem, 1994
Pubmed ID: 7765255

String Representations

InChiKey (Click to copy)
RLENKWQMUNAYFI-OMGJKZNISA-O
InChi (Click to copy)
InChI=1S/C30H32O19/c31-8-18-22(39)24(41)25(42)29(47-18)49-28-23(40)19(9-44-21(38)7-20(36)37)48-30(26(28)43)46-17-6-12-14(34)4-11(32)5-16(12)45-27(17)10-1-2-13(33)15(35)3-10/h1-6,18-19,22-26,28-31,39-43H,7-9H2,(H4-,32,33,34,35,36,37)/p+1/t18-,19-,22-,23-,24+,25-,26-,28+,29+,30-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](O)[C@@H](COC(CC(=O)O)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0034
PubChem CID
101666798

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 574.99
Topological Polar Surface Area 318.26
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 1.67
Molar Refractivity 161.97

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Created at
-
Updated at
13th Dec 2021