Structure Database (LMSD)

HO OH OH O O
Common Name
Hydroxysophoranone
Systematic Name
Synonyms
LM ID
LMPK12140282
Formula
C30H36O5
Exact Mass
Calculate m/z
476.256275
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
ABQFAJSGVWQVGF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H36O5/c1-17(2)7-10-20-13-22(14-21(29(20)34)11-8-18(3)4)27-16-26(33)28-25(32)15-24(31)23(30(28)35-27)12-9-19(5)6/h7-9,13-15,27,31-32,34H,10-12,16H2,1-6H3
SMILES (Click to copy)
C1(O)=C(C/C=C(\C)/C)C2OC(C3C=C(C/C=C(/C)\C)C(O)=C(C/C=C(\C)/C)C=3)CC(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

CHEBI ID
185708
METABOLOMICS ID
FL2FAANI0008
PubChem CID
42607927

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 486.23
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 7.04
Molar Refractivity 139.60

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Updated at
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