Structure Database (LMSD)

Systematic Name
Petunidin 3-(6''-p-coumarylglucoside)
Synonyms
LM ID
LMPK12010358
Formula
C31H29O14
Exact Mass
Calculate m/z
625.155735
Status
Active
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)
KTFQEFWNLAUGAX-RVXWUFDPSA-O
InChi (Click to copy)
InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27+,28-,29-,31+/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(O)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)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAHGL0011
PubChem CID
44256963

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 529.52
Topological Polar Surface Area 229.20
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 4.08
Molar Refractivity 157.73

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Created at
-
Updated at
13th Dec 2021