(+)-alpha-pinene (CHEBI:28261)

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CHEBI:28261 - (+)-α-pinene

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ChEBI Name	(+)-α-pinene

ChEBI ID	CHEBI:28261

ChEBI ASCII Name	(+)-alpha-pinene

Definition	The (+)-enantiomer of α-pinene.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:52, CHEBI:46034, CHEBI:18437

Supplier Information	eMolecules:493292, ZINC000000967579

Download	Molfile XML SDF

more structures >>

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26 27 0 0 1 0 999 V2000

-1.7927 -0.8675 -0.2732 C 0 0 0 0 0 0 0 0 0 4 0 0

-0.5692 -1.2249 0.6596 C 0 0 1 0 0 0 0 0 0 5 0 0

0.3023 0.6799 0.6137 C 0 0 1 0 0 0 0 0 0 1 0 0

0.8029 -0.7154 0.0837 C 0 0 1 0 0 0 0 0 0 6 0 0

-0.6829 1.3234 -0.3029 C 0 0 0 0 0 0 0 0 0 2 0 0

-1.7119 0.5380 -0.7163 C 0 0 0 0 0 0 0 0 0 3 0 0

-0.5358 2.7060 -0.7152 C 0 0 0 0 0 0 0 0 0 10 0 0

2.0687 -1.2793 0.8270 C 0 0 0 0 0 0 0 0 0 9 0 0

1.0920 -0.8457 -1.4529 C 0 0 0 0 0 0 0 0 0 8 0 0

-0.4794 -0.0869 1.7254 C 0 0 0 0 0 0 0 0 0 7 0 0

-2.7280 -1.0247 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.8036 -1.5318 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.5759 -2.2450 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0

1.0867 1.3378 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.4172 0.8886 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.0423 3.3524 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0

0.5150 2.9988 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.9578 2.8883 -1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0

2.3697 -2.2519 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0

2.9105 -0.5926 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0

1.9292 -1.4410 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0

1.3778 -1.8649 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0

1.9000 -0.1709 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0

0.2532 -0.6054 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.4225 0.3588 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0

0.1112 -0.3240 2.6149 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 1 0 0 0 0

4 3 1 0 0 0 0

2 4 1 0 0 0 0

4 8 1 0 0 0 0

4 9 1 0 0 0 0

5 3 1 0 0 0 0

7 5 1 0 0 0 0

1 6 1 0 0 0 0

6 5 2 0 0 0 0

3 10 1 0 0 0 0

2 10 1 0 0 0 0

1 11 1 0 0 0 0

1 12 1 0 0 0 0

2 13 1 0 0 0 0

3 14 1 0 0 0 0

6 15 1 0 0 0 0

7 16 1 0 0 0 0

7 17 1 0 0 0 0

7 18 1 0 0 0 0

8 19 1 0 0 0 0

8 20 1 0 0 0 0

8 21 1 0 0 0 0

9 22 1 0 0 0 0

9 23 1 0 0 0 0

9 24 1 0 0 0 0

10 25 1 0 0 0 0

10 26 1 0 0 0 0

M END): 18 ms

reading 26 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

26 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

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Molfile expand

Formula

C10H16

Net Charge

Average Mass

136.23404

Monoisotopic Mass

136.12520

InChI

InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1

InChIKey

GRWFGVWFFZKLTI-RKDXNWHRSA-N

SMILES

CC1=CC[C@@H]2C[C@H]1C2(C)C

Metabolite of Species	Details
Homo sapiens (NCBI:txid9606)	See: DOI

Roles Classification
Biological Role(s):	human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. (via alpha-pinene )

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	(+)-α-pinene (CHEBI:28261) has role human metabolite (CHEBI:77746) (+)-α-pinene (CHEBI:28261) has role plant metabolite (CHEBI:76924) (+)-α-pinene (CHEBI:28261) is a α-pinene (CHEBI:36740) (+)-α-pinene (CHEBI:28261) is enantiomer of (−)-α-pinene (CHEBI:28660)

Incoming	(−)-α-pinene (CHEBI:28660) is enantiomer of (+)-α-pinene (CHEBI:28261)

IUPAC Names

(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

(1R,5R)-pin-2-ene

Synonyms	Sources
(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE	PDBeChem
(+)-alpha-Pinene	KEGG COMPOUND
(1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene	KEGG COMPOUND
(1R,5R)-α-pinene	UniProt
α-Pinene(dextro)	NIST Chemistry WebBook

Manual Xrefs	Databases
C06306	KEGG COMPOUND
CPD-8754	MetaCyc
HMDB0006525	HMDB
LMPR0102120012	LIPID MAPS
TMH	PDBeChem
View more database links

Registry Numbers	Types	Sources
2038653	Reaxys Registry Number	Reaxys
7785-70-8	CAS Registry Number	KEGG COMPOUND
7785-70-8	CAS Registry Number	ChemIDplus
7785-70-8	CAS Registry Number	NIST Chemistry WebBook

Last Modified

23 October 2015

CHEBI:28261 - (+)-α-pinene

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