Structure Database (LMSD)

O HO OH O OH OH H OH HO O
Common Name
Fasciculic acid B
Systematic Name
Lanost-8-ene-2α,3β,12α,24R,25-pentol, 2-(3S-hydroxy-3-methylpentanedioate)
Synonyms
LM ID
LMST01010389
Formula
C36H60O9
Exact Mass
Calculate m/z
636.423735
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
SWRXIGFQDQTNKP-WEYFBGBOSA-N
InChi (Click to copy)
InChI=1S/C36H60O9/c1-20(10-13-26(37)32(4,5)43)21-14-15-35(8)22-11-12-25-31(2,3)30(42)24(45-29(41)19-33(6,44)18-28(39)40)17-34(25,7)23(22)16-27(38)36(21,35)9/h20-21,24-27,30,37-38,42-44H,10-19H2,1-9H3,(H,39,40)/t20-,21-,24-,25+,26-,27+,30+,33+,34-,35+,36+/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])(CCC3=C2C[C@H](O)[C@@]2([C@@H]([C@@H](CC[C@@H](O)C(O)(C)C)C)CC[C@@]32C)C)C(C)(C)[C@@H](O)[C@@H]1OC(=O)C[C@](O)(C)CC(O)=O

References

Other Databases

HMDB ID
HMDB36438
PubChem CID
73242211

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 4
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 653.11
Topological Polar Surface Area 164.75
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 6.47
Molar Refractivity 172.97

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Created at
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Updated at
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