Structure Database (LMSD)

Common Name
Clavepictine B
Systematic Name
(9aS)-6S-(deca-1,3E-dienyl)-4S-methyloctahydro-1H-quinolizin-3R-ol
Synonyms
LM ID
LMSP01080053
Formula
C20H35NO
Exact Mass
Calculate m/z
305.271864
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Sphingoid bases [SP01]
Sphingoid base analogs [SP0108]

String Representations

InChiKey (Click to copy)
BWYKUGCLFVUKMC-PFAWIIGSSA-N
InChi (Click to copy)
InChI=1S/C20H35NO/c1-3-4-5-6-7-8-9-10-12-18-13-11-14-19-15-16-20(22)17(2)21(18)19/h8-10,12,17-20,22H,3-7,11,13-16H2,1-2H3/b9-8+,12-10+/t17-,18+,19-,20+/m0/s1
SMILES (Click to copy)
C1C[C@@]2([H])CC[C@@H](O)[C@H](C)N2[C@H](/C=C/C=C/CCCCCC)C1

Other Databases

CHEBI ID
137833
PubChem CID
10425214

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 344.35
Topological Polar Surface Area 23.47
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.98
Molar Refractivity 97.06

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Created at
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Updated at
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