Structure Database (LMSD)

Common Name
Vincanin A
Systematic Name
Synonyms
LM ID
LMPK12010264
Formula
C33H41O20
Exact Mass
Calculate m/z
757.219125
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

String Representations

InChiKey (Click to copy)
FKFABTFUSKHNFQ-WXXORRDSSA-O
InChi (Click to copy)
InChI=1S/C33H40O20/c1-9-20(37)24(41)27(44)31(48-9)47-8-19-23(40)26(43)29(46)33(53-19)52-18-7-13-16(50-30(18)11-3-14(35)22(39)15(36)4-11)5-12(34)6-17(13)51-32-28(45)25(42)21(38)10(2)49-32/h3-7,9-10,19-21,23-29,31-33,37-38,40-46H,8H2,1-2H3,(H3-,34,35,36,39)/p+1/t9-,10-,19+,20-,21-,23+,24+,25+,26-,27+,28+,29+,31+,32-,33+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(O)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=CC=2C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL7AAGGA0005
PubChem CID
44256869

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 628.60
Topological Polar Surface Area 335.88
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 20
logP 2.02
Molar Refractivity 179.49

Admin

Created at
-
Updated at
21st Dec 2021