Structure Database (LMSD)

Systematic Name
poriferast-8-en-3β-ol
Synonyms
LM ID
LMST01040141
Formula
Exact Mass
Calculate m/z
414.386165
Sum Composition
Status
Active

Classification

String Representations

InChiKey (Click to copy)
YCBMXIIYHMNHDU-IXYHWDSJSA-N
InChi (Click to copy)
InChI=1S/C29H50O/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/h19-23,25-26,30H,7-18H2,1-6H3/t20-,21+,22+,23+,25-,26+,28+,29-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](CC)C(C)C)CC[C@@]4([H])C=3CC[C@@]2([H])C[C@@H](O)C1

Other Databases

CHEBI ID
LIPIDBANK ID
SST9104
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 466.97
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.46
Molar Refractivity 128.80

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Created at
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Updated at
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