Hmdb loader

Showing metabocard for Indan-1-ol (HMDB0059601)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-10-30 10:32:48 UTC
Update Date2023-02-21 17:29:08 UTC
HMDB IDHMDB0059601
Secondary Accession Numbers
  • HMDB59601
Metabolite Identification
Common NameIndan-1-ol
DescriptionIndan-1-ol, also known as 1-indanol, belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Indan-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). Indan-1-ol is part of the Steroid hormone biosynthesis, and Arachidonic acid metabolism pathways.
Structure
Data?1677000548
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059601 (Indan-1-ol)

  Mrv1652305052017402D          

 10 11  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059601 (Indan-1-ol)

HMDB0059601
     RDKit          3D
Indan-1-ol
 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.7206    2.0207    0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    0.7419    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254   -0.3276   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -1.4255   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -0.7623   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573   -1.2415   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358   -0.4380   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    0.8074    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456    1.2722    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    0.4750    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385    2.2777   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    0.7505    1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -0.7370    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    0.0478   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -2.2794    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186   -1.8418   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -2.2212   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -0.7695   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    1.3993    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975    2.2515    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
M  END
Download

3D SDF for HMDB0059601 (Indan-1-ol)

  Mrv1652305052017402D          

 10 11  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059601

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2

> <INCHI_KEY>
YIAPLDFPUUJILH-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.979755198756468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1H-inden-1-ol

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.75012029

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.475292154443764

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0283072116462977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.454699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059601 (Indan-1-ol)

HMDB0059601
     RDKit          3D
Indan-1-ol
 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.7206    2.0207    0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    0.7419    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254   -0.3276   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -1.4255   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -0.7623   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573   -1.2415   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358   -0.4380   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    0.8074    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456    1.2722    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    0.4750    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385    2.2777   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    0.7505    1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -0.7370    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    0.0478   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -2.2794    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186   -1.8418   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -2.2212   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -0.7695   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    1.3993    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975    2.2515    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
M  END
Download

PDB for HMDB0059601 (Indan-1-ol)

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    3    5    8                                                  
CONECT    8    4    7    9                                                  
CONECT    9    6    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
Download

3D PDB for HMDB0059601 (Indan-1-ol)

COMPND    HMDB0059601
HETATM    1  O1  UNL     1      -1.721   2.021   0.117  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.412   0.742   0.592  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.125  -0.328  -0.170  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.138  -1.426  -0.415  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.174  -0.762  -0.208  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.457  -1.242  -0.520  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.536  -0.438  -0.232  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.404   0.807   0.345  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.146   1.272   0.648  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.030   0.475   0.366  1.00  0.00           C  
HETATM   11  H1  UNL     1      -1.138   2.278  -0.661  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.643   0.750   1.680  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.924  -0.737   0.500  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.612   0.048  -1.105  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.234  -2.279   0.294  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.219  -1.842  -1.457  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.588  -2.221  -0.975  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.548  -0.770  -0.456  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.285   1.399   0.551  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.997   2.251   1.105  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3   10   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6    6   10
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10   10   20
END
Download

SMILES for HMDB0059601 (Indan-1-ol)

OC1CCC2=CC=CC=C12
Download

INCHI for HMDB0059601 (Indan-1-ol)

InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-HydroxyhydrindeneChEBI
1-IndanolChEBI
1-Indanol, (R)-isomerHMDB
1-Indanol, (S)-isomerHMDB
1-Indanol, (+-)-isomerHMDB
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name2,3-dihydro-1H-inden-1-ol
Traditional Nameindanol
CAS Registry NumberNot Available
SMILES
OC1CCC2=CC=CC=C12
InChI Identifier
InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2
InChI KeyYIAPLDFPUUJILH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassNot Available
Direct ParentIndanes
Alternative Parents
Substituents
  • Indane
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC01710
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22819
PDB IDNot Available
ChEBI ID16697
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Aldo-keto reductase family 1 member C3
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the conversion of aldehydes and ketones to alcohols. Catalyzes the reduction of prostaglandin (PG) D2, PGH2 and phenanthrenequinone (PQ) and the oxidation of 9-alpha,11-beta-PGF2 to PGD2. Functions as a bi-directional 3-alpha-, 17-beta- and 20-alpha HSD. Can interconvert active androgens, estrogens and progestins with their cognate inactive metabolites. Preferentially transforms androstenedione (4-dione) to testosterone.
Gene Name:
AKR1C3
Uniprot ID:
P42330
Molecular weight:
36866.91
Reactions
Indan-1-ol + NAD(P)(+) → Indanone + NAD(P)Hdetails
Enzyme Details
2. Aldo-keto reductase family 1 member C1
General function:
Involved in oxidoreductase activity
Specific function:
Converts progesterone to its inactive form, 20-alpha-dihydroxyprogesterone (20-alpha-OHP). In the liver and intestine, may have a role in the transport of bile. May have a role in monitoring the intrahepatic bile acid concentration. Has a low bile-binding ability. May play a role in myelin formation.
Gene Name:
AKR1C1
Uniprot ID:
Q04828
Molecular weight:
36788.02
Reactions
Indan-1-ol + NAD(P)(+) → Indanone + NAD(P)Hdetails