Structure Database (LMSD)

Common Name
Haploside C
Systematic Name
Synonyms
LM ID
LMPK12113216
Formula
C31H36O18
Exact Mass
Calculate m/z
696.19017
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
JGGRFKDDIGORCC-LHYXFQTCSA-N
InChi (Click to copy)
InChI=1S/C31H36O18/c1-10-19(35)22(38)25(41)30(45-10)49-29-23(39)20(36)17(9-44-11(2)32)47-31(29)46-16-8-14(34)18-21(37)24(40)26(48-28(18)27(16)43-4)12-5-6-13(33)15(7-12)42-3/h5-8,10,17,19-20,22-23,25,29-31,33-36,38-41H,9H2,1-4H3/t10-,17+,19-,20+,22+,23-,25+,29+,30-,31+/m0/s1
SMILES (Click to copy)
C1(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)=C(OC)C2OC(C3C=C(OC)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
168541
METABOLOMICS ID
FL5FFCGS0023
PubChem CID
44260015

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 584.82
Topological Polar Surface Area 277.87
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 18
logP 3.24
Molar Refractivity 166.90

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Updated at
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