Standard Compound Records

Database Entry: cq_03767

2D-Structure

3D-Structure

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Basic Information

Name:cis-2,3-Dihydro-2,3-dihydroxybiphenyl;cis-3-Phenylcyclohexa-3,5-diene-1,2-diol
Synonyms:cis-2,3-Dihydro-2,3-dihydroxybiphenyl;cis-3-Phenylcyclohexa-3,5-diene-1,2-diol;C06589;2-phenylcyclohexa-2,4-diene-1,6-diol;(1S,2R)-3-Phenylcyclohexa-3,5-diene-1,2-diol
Molecular Weight:188.22248
Formula:C12H12O2
CAS:
Isomeric SMILES:C1=CC=C(C=C1)C2=CC=CC(C2O)O
Canonical SMILES:C1=CC=C(C=C1)C2=CC=CC(C2O)O
InChI:InChI=1/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:4.73 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.60 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06589
PubChem SID:8817
PubChem CID:441092
ChemIDplus:
CHEBI:15599
HMDB:
PDB Component ID:
MetaCyc ID:|2R3S-3-PHENYLCYCLOHEXA-35-DIENE-12-||CIS-3-PHENYLCYCLOHEXA-35-DIENE-12-DIOL|
UM-BBD ID:|c0372|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3151316,17,311128.0N_AN_AN_A
2C3161415,19,422128.5N_AN_AN_A
3C3171415,20,532128.5N_AN_AN_A
4C3191616,23,755126.5N_AN_AN_A
5C3201617,23,865126.5N_AN_AN_A
6C3181522,21,644124.0N_AN_AN_A
7C3221818,25,1088128.5N_AN_AN_A
8C3211718,24,977117.5N_AN_AN_A
9C4231919,20,2499139.5N_AN_AN_A
10C3252122,26,13,11111164.5N_AN_AN_A
11C3262225,24,14,12121280.6N_AN_AN_A
12C4242021,23,261010138.0N_AN_AN_A
13O131125,11313N_AN_AN_AN_A
14O141226,21414N_AN_AN_AN_A
15H11925N_AN_A3.96N_AN_AN_A
16H121026N_AN_A3.96N_AN_AN_A
17H3315N_AN_A7.33N_AN_AN_A
18H4416N_AN_A7.14N_AN_AN_A
19H5417N_AN_A7.14N_AN_AN_A
20H7619N_AN_A7.3N_AN_AN_A
21H8620N_AN_A7.3N_AN_AN_A
22H6518N_AN_A5.9N_AN_AN_A
23H10822N_AN_A5.8N_AN_AN_A
24H9721N_AN_A6.26N_AN_AN_A
25H1113N_AN_A4.14N_AN_AN_A
26H2214N_AN_A4.14N_AN_AN_A

Mass Spectra related

C12N14 Mass data:188.083729629
C13N14 Mass data:200.123987683
C12N15 Mass data:188.083729629
C13N15 Mass data:200.123987683

Miscellanea

Order_Status:DONE
Organism:bur; map; bxe; ko; rha; sthe292459
Location:Fridge C UW Box 4 I3
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: