Structure database (LMSD)

Return to Databases Overview

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMPR04000001
Common Name	Diploptene
Systematic Name	Hop-22(29)-ene
Synonyms	Hopene
Exact Mass	410.3913 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C30H50
Category	Prenol Lipids [PR]
Main Class	Hopanoids [PR04]
Sub Class	-
PubChem CID	92155
InChIKey	HHXYJYBYNZMZKX-PYQRSULMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9- 15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+ ,28+,29-,30-/m1/s1
SMILES	[C@]12(CC[C@@]3([H])[C@](C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@]1([H])[C@@]3(C)CC[C@H] (C(=C)C)[C@]3([H])CC[C@@]21C)C
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 30 Rings 5 Aromatic Rings 0 Rotatable Bonds 1   van der Waals Molecular Volume 463.12 Topological Polar Surface Area 0.00 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 0   logP 9.05 Molar Refractivity 129.26