Structure Database (LMSD)

Common Name
Fasciculic acid C
Systematic Name
Lanost-8-ene-2α,3β,12α,21,24R,25-hexol, 3-(N-Glycyl-3S-hydroxy-3-methylpentanedioate)
Synonyms
  • 3-O-(N-Glycyl-3-hydroxy-3-methylglutaryl)fasciculol C
LM ID
LMST01010390
Formula
C38H63NO11
Exact Mass
Calculate m/z
709.440114
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
IOMBMOCSWVAYQU-ZLHZNRRGSA-N
InChi (Click to copy)
InChI=1S/C38H63NO11/c1-33(2)26-11-10-23-24(15-28(43)38(8)22(13-14-37(23,38)7)21(20-40)9-12-27(42)34(3,4)48)36(26,6)16-25(41)32(33)50-31(47)18-35(5,49)17-29(44)39-19-30(45)46/h21-22,25-28,32,40-43,48-49H,9-20H2,1-8H3,(H,39,44)(H,45,46)/t21-,22+,25+,26-,27+,28-,32-,35-,36+,37-,38-/m0/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)CO)CC[C@@]32C)C)C(C)(C)[C@@H](OC(=O)C[C@](O)(C)CC(NCC(O)=O)=O)[C@@H]1O

Other Databases

HMDB ID
HMDB36440
PubChem CID
73242212

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 4
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 713.65
Topological Polar Surface Area 214.08
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 5.13
Molar Refractivity 188.37

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Created at
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Updated at
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