(1R,2S)-1,2-dihydronaphthalene-1,2-diol (CHEBI:44343)

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CHEBI:44343 - (1R,2S)-1,2-dihydronaphthalene-1,2-diol

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ChEBI Name	(1R,2S)-1,2-dihydronaphthalene-1,2-diol

ChEBI ID	CHEBI:44343

ChEBI ASCII Name	(1R,2S)-1,2-dihydronaphthalene-1,2-diol

Definition	The cis-1,2-dihydronaphthalene-1,2-diol with a (1R,2S)-configuration.

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

Secondary ChEBI IDs	CHEBI:10826, CHEBI:44340

Supplier Information	ZINC000000388541

Download	Molfile XML SDF

more structures >>

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Marvin 04240711143D

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22 23 0 0 0 0 999 V2000

-1.3964 0.0382 -0.4362 C 0 0 2 0 0 0 0 0 0 1 0 0

-0.1176 -0.6991 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.0986 -2.1108 -0.2978 C 0 0 0 0 0 0 0 0 0 8 0 0

1.0936 -2.8289 -0.1013 C 0 0 0 0 0 0 0 0 0 7 0 0

2.2942 -2.1384 0.1261 C 0 0 0 0 0 0 0 0 0 6 0 0

2.2934 -0.7337 0.1972 C 0 0 0 0 0 0 0 0 0 5 0 0

1.0910 0.0005 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0

1.0910 1.3860 0.1783 C 0 0 0 0 0 0 0 0 0 4 0 0

-0.0054 2.1412 0.0112 C 0 0 0 0 0 0 0 0 0 3 0 0

-1.3165 1.5979 -0.3061 C 0 0 2 0 0 0 0 0 0 2 0 0

-2.4033 -0.5125 0.4164 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.2443 2.0813 0.6678 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.7241 -0.1976 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.9554 -2.6346 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0

1.0857 -3.8508 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0

3.1672 -2.6586 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0

3.1882 -0.2615 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0

1.9387 1.8572 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0

0.0812 3.1283 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.6158 2.0459 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.0997 -0.3335 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.2341 3.0590 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0

1 11 1 0 0 0 0

1 2 1 0 0 0 0

3 2 4 0 0 0 0

3 4 4 0 0 0 0

4 5 4 0 0 0 0

5 6 4 0 0 0 0

2 7 4 0 0 0 0

6 7 4 0 0 0 0

7 8 1 0 0 0 0

8 9 2 0 0 0 0

9 10 1 0 0 0 0

1 10 1 0 0 0 0

10 12 1 0 0 0 0

1 13 1 0 0 0 0

3 14 1 0 0 0 0

4 15 1 0 0 0 0

5 16 1 0 0 0 0

6 17 1 0 0 0 0

8 18 1 0 0 0 0

9 19 1 0 0 0 0

10 20 1 0 0 0 0

11 21 1 0 0 0 0

12 22 1 0 0 0 0

M END): 18 ms

reading 22 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

22 atoms created

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

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Jmol script terminated

Molfile expand

Formula

C10H10O2

Net Charge

Average Mass

162.18520

Monoisotopic Mass

162.06808

InChI

InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1

InChIKey

QPUHWUSUBHNZCG-VHSXEESVSA-N

SMILES

O[C@H]1C=Cc2ccccc2[C@H]1O

Roles Classification
Biological Role(s):	bacterial xenobiotic metabolite Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria. (via 1,2-dihydronaphthalene-1,2-diol ) mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). (via 1,2-dihydronaphthalene-1,2-diol )

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	(1R,2S)-1,2-dihydronaphthalene-1,2-diol (CHEBI:44343) is a cis-1,2-dihydronaphthalene-1,2-diol (CHEBI:15561) (1R,2S)-1,2-dihydronaphthalene-1,2-diol (CHEBI:44343) is enantiomer of (1S,2R)-1,2-dihydronaphthalene-1,2-diol (CHEBI:38139)

Incoming	(1S,2R)-1,2-dihydronaphthalene-1,2-diol (CHEBI:38139) is enantiomer of (1R,2S)-1,2-dihydronaphthalene-1,2-diol (CHEBI:44343)

IUPAC Name

(1R,2S)-1,2-dihydronaphthalene-1,2-diol

Synonyms	Sources
(1R, 2S)-CIS 1,2 DIHYDROXY-1,2-DIHYDRONAPHTHALENE	PDBeChem
(1R,2S)-1,2-Dihydronaphthalene-1,2-diol	KEGG COMPOUND
(1R,2S)-1,2-dihydronaphthalene-1,2-diol	UniProt

Manual Xrefs	Databases
C04314	KEGG COMPOUND
DB08264	DrugBank
NDH	PDBeChem
View more database links

Registry Numbers	Types	Sources
1909468	Beilstein Registry Number	Beilstein
1909468	Reaxys Registry Number	Reaxys

Last Modified

24 March 2015

CHEBI:44343 - (1R,2S)-1,2-dihydronaphthalene-1,2-diol

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