Structure Database (LMSD)

Common Name
Penta-unsaturated monocyclic botrycoccane
Systematic Name
Synonyms
LM ID
LMPR0106030002
Formula
C34H58
Exact Mass
Calculate m/z
466.45385
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]
Botryococcene triterpenoids [PR010603]

String Representations

InChiKey (Click to copy)
IBJRNORNAWSUOG-LSDHQDQOSA-N
InChi (Click to copy)
InChI=1S/C34H58/c1-13-34(12,23-21-30(8)32-19-18-31(9)33(10,11)24-32)22-20-26(4)14-15-28(6)29(7)17-16-27(5)25(2)3/h13,20,22,24,26-28,30-31H,1-2,7,14-19,21,23H2,3-6,8-12H3/b22-20+
SMILES (Click to copy)
C1(CCC(=CC1(C)C)C(C)CCC(/C=C/C(C)CCC(C)C(=C)CCC(C)C(=C)C)(C=C)C)C

Other Databases

PubChem CID
42608284

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 571.20
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 11.13
Molar Refractivity 156.02

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Created at
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Updated at
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