Structure Database (LMSD)

Common Name
Succinylcyanin
Systematic Name
Synonyms
LM ID
LMPK12010155
Formula
C31H35O19
Exact Mass
Calculate m/z
711.17726
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)
YSQGNBNHWDRVMN-UPJXQTEWSA-O
InChi (Click to copy)
InChI=1S/C31H34O19/c32-9-19-23(39)25(41)27(43)30(49-19)47-17-7-12(33)6-16-13(17)8-18(29(46-16)11-1-2-14(34)15(35)5-11)48-31-28(44)26(42)24(40)20(50-31)10-45-22(38)4-3-21(36)37/h1-2,5-8,19-20,23-28,30-32,39-44H,3-4,9-10H2,(H3-,33,34,35,36,37)/p+1/t19-,20-,23-,24-,25+,26+,27-,28-,30-,31-/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](O)[C@@H](COC(=O)CCC(O)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0046
PubChem CID
100916164

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 5
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 592.29
Topological Polar Surface Area 318.26
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 1.70
Molar Refractivity 166.68

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Created at
-
Updated at
2nd Dec 2021