Structure Database (LMSD)

Common Name
Clerosterol
Systematic Name
Poriferasta-5,25-dien-3β-ol
Synonyms
LM ID
LMST01040124
Formula
Exact Mass
Calculate m/z
412.370515
Sum Composition
Status
Active

Classification

String Representations

InChiKey (Click to copy)
GHGKPLPBPGYSOO-FBZNIEFRSA-N
InChi (Click to copy)
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](CC)C(C)=C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

CHEBI ID
LIPIDBANK ID
SST9071
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 464.33
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.23
Molar Refractivity 128.70

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Created at
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Updated at
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