Structure Database (LMSD)

Common Name
Botryococcene
Systematic Name
2,3S,7S,10S,13R,16S,20S,21-octamethyl-6,17-dimethylene-10-vinyldocosa-1,11E,21-triene
Synonyms
LM ID
LMPR0106030004
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Botryococcus braunii (#38881)
Trebouxiophyceae (#75966)
The absolute configuration of (-)-botryococcene,
J. Am. Chem. Soc.

String Representations

InChiKey (Click to copy)
RRFKZRGEWFCPGV-KWNNYQEVSA-N
InChi (Click to copy)
InChI=1S/C34H58/c1-14-34(13,24-22-33(12)32(11)20-18-29(8)26(4)5)23-21-27(6)15-16-30(9)31(10)19-17-28(7)25(2)3/h14,21,23,27-30,33H,1-2,4,10-11,15-20,22,24H2,3,5-9,12-13H3/b23-21+/t27-,28+,29+,30+,33+,34+/m1/s1
SMILES (Click to copy)
CC(=C)[C@](C)([H])CCC(=C)[C@](C)([H])CC[C@](C)([H])/C=C/[C@@](C=C)(C)CC[C@]([H])(C)C(=C)CC[C@@]([H])(C(=C)C)C

Other Databases

Wikipedia
Botryococcene
PubChem CID
10885141

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 580.92
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 11.30
Molar Refractivity 158.11

Admin

Created at
-
Updated at
-