Structure Database (LMSD)

Common Name
Pilosanol B
Systematic Name
Synonyms
LM ID
LMPK12020072
Formula
C28H30O10
Exact Mass
Calculate m/z
526.1839
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KAAFBPHWBXQTAW-KDYSTLNUSA-N
InChi (Click to copy)
InChI=1S/C28H30O10/c1-11(2)23(34)22-25(36)16(24(35)12(3)26(22)37-4)8-14-18(30)10-19(31)15-9-21(33)27(38-28(14)15)13-5-6-17(29)20(32)7-13/h5-7,10-11,21,27,29-33,35-36H,8-9H2,1-4H3/t21-,27+/m0/s1
SMILES (Click to copy)
C1(O)=C(CC2C(O)=C(C(C(C)C)=O)C(OC)=C(C)C=2O)C2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](O)CC=2C(O)=C1

Other Databases

CHEBI ID
187756
METABOLOMICS ID
FL63ACNC0003
PubChem CID
44257097

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 472.32
Topological Polar Surface Area 179.21
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 3.99
Molar Refractivity 136.17

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Updated at
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