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Showing metabocard for Indanone (HMDB0059602)

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enzymes (2) Show 2 proteins
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 IDHMDB0059602
Secondary Accession Numbers
  • HMDB59602
Metabolite Identification
Common NameIndanone
DescriptionIndanone, also known as hydrindone or alpha-indanone, belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. Indanone is an extremely weak basic (essentially neutral) compound (based on its pKa). Indanone exists in all living organisms, ranging from bacteria to humans.
Structure
Data?1677000548
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059602 (Indanone)


  Mrv0541 10301209482D          

 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  2  0  0  0  0
M  END
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3D MOL for HMDB0059602 (Indanone)

HMDB0059602
     RDKit          3D
Indanone
 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.5864    2.5417   -0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    1.3308   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423    0.1563   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -0.8983    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -0.6007    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -1.3655    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -0.7846    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    0.5334   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    1.2756   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185    0.7138   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   -0.1801   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    0.3947    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -0.7220    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -1.9089    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -2.3877    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -1.3870    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    0.9673   -0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    2.3211   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
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3D SDF for HMDB0059602 (Indanone)


  Mrv0541 10301209482D          

 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  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059602

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2

> <INCHI_KEY>
QNXSIUBBGPHDDE-UHFFFAOYSA-N

> <FORMULA>
C9H8O

> <MOLECULAR_WEIGHT>
132.1592

> <EXACT_MASS>
132.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.210900401444107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.8365560033333332

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.209076822759425

> <JCHEM_PKA_STRONGEST_BASIC>
-7.471349220082896

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
39.7257

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059602 (Indanone)

HMDB0059602
     RDKit          3D
Indanone
 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.5864    2.5417   -0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    1.3308   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423    0.1563   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -0.8983    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -0.6007    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -1.3655    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -0.7846    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    0.5334   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    1.2756   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185    0.7138   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   -0.1801   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    0.3947    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -0.7220    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -1.9089    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -2.3877    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -1.3870    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    0.9673   -0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    2.3211   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
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PDB for HMDB0059602 (Indanone)

HEADER    PROTEIN                                 30-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-OCT-12         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
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3D PDB for HMDB0059602 (Indanone)

COMPND    HMDB0059602
HETATM    1  O1  UNL     1      -1.586   2.542  -0.136  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.308   1.331  -0.188  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.242   0.156  -0.346  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.525  -0.898   0.460  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.105  -0.601   0.261  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.071  -1.365   0.381  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.280  -0.785   0.130  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.434   0.533  -0.242  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.278   1.276  -0.358  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.019   0.714  -0.109  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.293  -0.180  -1.397  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.241   0.395   0.087  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.798  -0.722   1.521  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.822  -1.909   0.121  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.912  -2.388   0.673  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.182  -1.387   0.226  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.405   0.967  -0.435  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.341   2.321  -0.649  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6    6   10
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   17
CONECT    9   10   10   18
END
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SMILES for HMDB0059602 (Indanone)

O=C1CCC2=CC=CC=C12
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INCHI for HMDB0059602 (Indanone)

InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-IndanoneChEBI
alpha-HydrindoneChEBI
alpha-IndanoneChEBI
HydrindoneChEBI
a-HydrindoneGenerator
Α-hydrindoneGenerator
a-IndanoneGenerator
Α-indanoneGenerator
Indacrinic acidHMDB
IndacrinoneHMDB
Indanone, (+-)-isomerHMDB
Indanone, (R)-isomerHMDB
Indanone, (S)-isomerHMDB
Indanone, sodium saltHMDB
IndanoneChEBI
Chemical FormulaC9H8O
Average Molecular Weight132.1592
Monoisotopic Molecular Weight132.057514878
IUPAC Name2,3-dihydro-1H-inden-1-one
Traditional Nameindanone
CAS Registry NumberNot Available
SMILES
O=C1CCC2=CC=CC=C12
InChI Identifier
InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
InChI KeyQNXSIUBBGPHDDE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassIndanones
Direct ParentIndanones
Alternative Parents
Substituents
  • Indanone
  • Aryl alkyl ketone
  • Aryl ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
PropertyValueSource
Water Solubility1.85 g/LALOGPS
logP1.77ALOGPS
logP1.84ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)16.21ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.73 m³·mol⁻¹ChemAxon
Polarizability14.21 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+127.55231661259
DarkChem[M-H]-124.24931661259
DeepCCS[M-2H]-161.01730932474
DeepCCS[M+Na]+136.05230932474
AllCCS[M+H]+127.432859911
AllCCS[M+H-H2O]+122.632859911
AllCCS[M+NH4]+131.932859911
AllCCS[M+Na]+133.132859911
AllCCS[M-H]-125.932859911
AllCCS[M+Na-2H]-127.032859911
AllCCS[M+HCOO]-128.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.23 minutes32390414
Predicted by Siyang on May 30, 202213.041 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.44 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1789.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid481.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid178.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid308.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid286.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid482.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid627.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)132.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1101.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid417.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1159.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid359.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid376.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate458.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA399.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water97.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IndanoneO=C1CCC2=CC=CC=C121973.5Standard polar33892256
IndanoneO=C1CCC2=CC=CC=C121216.5Standard non polar33892256
IndanoneO=C1CCC2=CC=CC=C121297.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Indanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ue9-1900000000-b4370e30ed3457c982d52017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indanone 10V, Positive-QTOFsplash10-001i-0900000000-fad3f1574caf736c13fd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indanone 20V, Positive-QTOFsplash10-053r-0900000000-f6ef8e12d899faffee872017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indanone 40V, Positive-QTOFsplash10-0pdv-9400000000-20607390b42717297dd22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indanone 10V, Negative-QTOFsplash10-001i-0900000000-369a7e58526a859fb27f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indanone 20V, Negative-QTOFsplash10-001i-0900000000-17f4b83e443debb24c882017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indanone 40V, Negative-QTOFsplash10-0ue9-0900000000-d8e2421d7543320e011f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indanone 10V, Negative-QTOFsplash10-001i-0900000000-c0c4b3e04b2d5dbfb7252021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indanone 20V, Negative-QTOFsplash10-001i-0900000000-cbb95dae455b98fbb8252021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indanone 40V, Negative-QTOFsplash10-0kdi-3900000000-316ae52293aa448e00f02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indanone 10V, Positive-QTOFsplash10-001i-0900000000-36daeb4f59cd49517f072021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indanone 20V, Positive-QTOFsplash10-0a59-3900000000-6ba85debf66fa7ade2ab2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indanone 40V, Positive-QTOFsplash10-00p0-9300000000-81c7c493e3d305b32c272021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDC01504
BioCyc ID1-INDANONE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6735
PDB IDNot Available
ChEBI ID17404
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