Structure Database (LMSD)

Common Name
Hirsutidin 3-O-(6-O-p-coumaroyl)glucoside
Systematic Name
3,5,4'-Trihydroxy-7,3',5'-trimethoxyflavylium 3-O-(6-O-p-coumaroyl) glucoside
Synonyms
LM ID
LMPK12010419
Formula
C33H33O14
Exact Mass
Calculate m/z
653.187035
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/
Catharanthus roseus (#4058)
Magnoliopsida (#3398)
Production of anthocyanins by Catharanthus roseus.,
Fitoterapia, 2003
Pubmed ID: 12628396

String Representations

InChiKey (Click to copy)
ANJACDQGGDOPEE-XAEVNMDXSA-O
InChi (Click to copy)
InChI=1S/C33H32O14/c1-41-19-12-21(35)20-14-25(32(45-22(20)13-19)17-10-23(42-2)28(37)24(11-17)43-3)46-33-31(40)30(39)29(38)26(47-33)15-44-27(36)9-6-16-4-7-18(34)8-5-16/h4-14,26,29-31,33,38-40H,15H2,1-3H3,(H2-,34,35,36,37)/p+1/t26-,29-,30+,31-,33-/m1/s1
SMILES (Click to copy)
C1(OC)C=C2[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](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)=CC2=C(O)C=1

Other Databases

METABOLOMICS ID
FL7ACIGL0002
PubChem CID
44257022

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 564.12
Topological Polar Surface Area 207.20
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 4.68
Molar Refractivity 167.50

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Created at
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Updated at
18th Nov 2024