Structure Database (LMSD)

Common Name
(-)-Simiarenol
Systematic Name
(-)-5-adianene-3β-ol
Synonyms
LM ID
LMPR0106200005
Formula
C30H50O
Exact Mass
Calculate m/z
426.386165
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Neohopane, fernane, adianane and filicane triterpenoids [PR010620]

String Representations

InChiKey (Click to copy)
XVXPXUMUGATHPD-GHJITMOCSA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24?,25+,27-,28+,29+,30-/m1/s1
SMILES (Click to copy)
C1C[C@@]2([H])[C@]3(C)CC[C@@]4(C)[C@]5([H])CC[C@H](C(C)C)[C@@]5(C)CC[C@]4(C)C3CC=C2C(C)(C)[C@H]1O

Other Databases

PubChem CID
42608302

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 471.91
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.31
Molar Refractivity 131.16

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Created at
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Updated at
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