Insect-eP450DB

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Ziqi Cheng, chengziqi1004@163.com
Yang Mei, yang_mei1012@163.com

(-)-beta-Pinene


PubChem CID 440967
Molecular Formula C10H16
Structure Compound Image
Synonyms
(-)-beta-Pinene
18172-67-3
(-)-nopinene
(1S)-(-)-beta-Pinene
(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane
(-)-b-Pinene
Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S,5S)-
(-)-Pin-2(10)-ene
4MS8VHZ1HJ
AFN153A7SU
Pseudopinen
Nopinen
(-)-2(10)-Pinene
FEMA No. 2903
(-)-(1S,5S)-beta-pinene
(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
DTXSID1041184
CHEBI:28359
(s)-beta-pinene
(1S,5S)-pin-2(10)-ene
(S)-b-Pinene
Rosemarel
Bicyclo(3.1.1)heptane, 6,6-dimethyl-2-methylene-, (1S,5S)-
l-beta-Pinene
beta-Pinene (natural)
UNII-4MS8VHZ1HJ
(1S,5S)-6,6-dimethyl-2-methylene-norpinane
(1S)-(-)-.beta.-Pinene
UNII-AFN153A7SU
HSDB 5615
(1S,5S)-2(10)-Pinene
Bicyclo(3.1.1)heptane, 6,6-dimethyl-2-methylene-, (1S)-
Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S)-
6,6-Dimethyl-2-methylenenorpinane
(1S,5S)-6,6-DIMETHYL-2-METHYLENEBICYCLO(3.1.1)HEPTANE
CCRIS 3201
EINECS 204-872-5
EINECS 245-424-9
Laevo-b-pinene
MFCD00001345
NSC 21447
PC-600
L-b-Pinene
(-)-beta-piene
EINECS 242-060-2
AI3-24483
(1S)-beta-Pinene
2,2,6-Trimethylbicyclo(3.1.1)hept-2-ene
beta-Pinene: Nopinene
(-)- beta -Pinene
beta-Pinene, (-)-
(?)-
A-Pinene
6,6-Dimethyl-2-methylene-bicyclo(3.1.1)heptane
(1S,5S)-beta-pinene
(1)-6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptane
BETA-PINENE [FCC]
EC 242-060-2
BETA-PINENE [HSDB]
(-)-beta-Pinene, 99%
.BETA.-PINENE, L-
1S,5S-(-)-beta-Pinene
(1S)-6,6-DIMETHYL-2-METHYLENEBICYCLO(3.1.1)HEPTANE
.BETA.-PINENE [MI]
(1S)-(-)-?-Pinene
.BETA.-PINENE [FHFI]
.BETA.-PINENE-(-)
(1S)-.BETA.-PINENE
(-)-beta-Pinene, >=99%
CHEMBL3184774
DTXCID9021184
(+/-)-.BETA.-PINENE
HY-N0550
(1S)-(-)-.BETA-PINENE
Tox21_301162
.BETA.-PINENE, (+/-)-
(-)-(1S)-.BETA.-PINENE
(-)-beta-Pinene, analytical standard
(1S)-(-)-pin-2(10)-ene
AKOS006342971
LMPR0102120013
NCGC00248311-01
NCGC00255060-01
(-)-(1S,5S)-.BETA.-PINENE
FEMA NO. 2903, (-)-
(-)-beta-Pinene, >=97%, FCC, FG
(1S,5S)-6,6-Dimethyl-2-methylenebicyclo
1ST005057
CAS-18172-67-3
CS-0009078
NS00094639
S6275
C06307
E79173
EN300-303399
(1S)-beta-Pinene 2000 microg/mL in Acetonitrile
W-107806
Q27103655
Z1201618602
(-)-beta-Pinene, primary pharmaceutical reference standard

Computed Descriptors


IUPAC Name (1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
SMILES CC1([C@H]2CCC(=C)[C@@H]1C2)C
Canonical SMILES CC1(C2CCC(=C)C1C2)C
InChI InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1
InChIKey WTARULDDTDQWMU-IUCAKERBSA-N

Computed Properties

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Molecular Weight 136.23 g/mol
XLogP3 3.1
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 0
Rotatable Bond Count 0
Exact Mass 136.125
Monoisotopic Mass 136.125
Topological Polar Surface Area 0
Heavy Atom Count 10
Formal Charge 0
Complexity 177
Isotope Atom Count 0
Defined Atom Stereocenter Count 2
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1

2 pairs of Verified P450 and (-)-beta-Pinene


Insect Gene Symbol Validation Reference
Dendroctonus ponderosae CYP345E2 E
Dendroctonus ponderosae CYP6DE1 X