Package name: 1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

Package ID: 886
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:06:01
Modified at	2016-09-03 23:06:01
Abstract
The topology was generated using MOL2FF.

Chemical structure
General view	Detailed view

References

No citations associated with these parameters.

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

preprocessor output "grompp-compatible"

Type	Description	Hash (SHA1)
Topology	BCR.itp	1ef0a3c1facab02a6b89bf5e681a7f08ae848264
Structure	BCR.pdb	361b2a25ec9c7c52cca32b8fa4c4ac4d95694d22

Compound details
Ligand code	BCR
Molecule identifier	017CE9FC9F4581C5
Displayed name	1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
Canonical IUPAC name	1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
Formula	C40H56
Molecular weight	536.88
Charge	0
Number of atoms	96
SMILES	C(=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(CCCC1(C)C)C)C)C)C)C)/C2=C(CCCC2(C)C)C
PubChem CID	5280489
CAS RN	116-32-5
Other names	1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene • 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene • 7235-40-7 • 116-32-5 • 31797-85-0 • HSDB 3264 • KPMK • Karotin [Czech] • NSC 62794 • Natural Yellow 26 • Provatene • Provitamin A • Serlabo • Solatene (caps) • Zlut prirodni 26 [Czech] • all-trans-beta-Carotene • beta carotene [USAN] • beta,beta-Carotene • beta-Carotene, all-trans- • trans-B-Carotene • BSPBio_003404 • NINDS_000330 • Spectrum4_001803 • NCI60_008976 • C9750_SIGMA • C4582_SIGMA • C02094 • beta-Carotene • SPBio_001192 • KBioGR_002409 • KBioSS_000721 • LS-1621 • Spectrum3_001732 • DivK1c_000330 • CPD1F-129 • AIDS-003942 • KBio1_000330 • all trans beta-Carotene • .beta.,.beta.-Carotene, neo B • Spectrum5_000505 • Spectrum_000241 • NCGC00096081-01 • LMPR01070001 • .beta. Carotene • MLS001066383 • SMR000112037 • beta;-Carotene • KBio3_002624 • 1,1prime-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene) • CHEBI:17579 • beta-Karotin • KBio2_000721 • KBio2_003289 • BCR • KBio2_005857 • (all-E)-1,1prime-(3,7,12,16-Tetramethyl-1,3,5, 7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis[2,6, 6-trimethylcyclohexene] • .Beta., .beta.-Carotene • SDCCGMLS-0066579.P001 • AIDS003942 • Spectrum2_001256 • IDI1_000330 • (all-E)-1,1prime-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis(2,6,6-trimethylcyclohexene) • 1,1prime-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis(2,6,6-trimethylcyclohexene), (all E)- • Betacaroteno [INN-Spanish] • Betacaroteno [Spanish] • Betacarotenum [INN-Latin] • Betacarotenum [Latin] • C.I. 75130 • C.I. Food Orange 5 • CCRIS 3245 • CI 40800 • CI 75130 • Cyclohexene, 1,1prime-(3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis(2,6,6-trimethyl-, (all-E)- • Diet,beta-carotene supplementation • E160A • EINECS 230-636-6 • Food orange 5

License
Type	CC BY-SA – Creative Commons Attribution-Share Alike License
Name	Bogdan I. Iorga
Email	(hidden)
Source	MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)