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Showing metabocard for Auxin (HMDB0302181)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 15:18:54 UTC
Update Date2021-09-23 15:18:54 UTC
HMDB IDHMDB0302181
Secondary Accession NumbersNone
Metabolite Identification
Common NameAuxin
Descriptionindole-3-acetate belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. indole-3-acetate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on indole-3-acetate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302181 (Auxin)

  Mrv1533007131513232D          

 13 14  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
    0.8838    0.0709    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
    1.1387    0.8555    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
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 O   0  5  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
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
M  CHG  1  13  -1
M  END
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3D MOL for HMDB0302181 (Auxin)

HMDB0302181
     RDKit          3D
Auxin
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6837    0.0624    1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -0.4529    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039   -0.4519   -0.9643 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.0325   -1.0394   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    0.0361   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    1.3981    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264    1.9619    0.0889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    1.0331    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    1.1305    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -0.0218    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -1.2415   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092   -1.3430   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -0.1804   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.5329   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027   -1.8046    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589    1.8460    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082    3.0003    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    2.0735    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343   -0.0227    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509   -2.1733   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -2.2777   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
  4 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
M  CHG  1   3  -1
M  END
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3D SDF for HMDB0302181 (Auxin)

  Mrv1533007131513232D          

 13 14  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
    0.8838    0.0709    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
    1.1387    0.8555    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
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 O   0  5  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
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
M  CHG  1  13  -1
M  END
> <DATABASE_ID>
HMDB0302181

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-]C(=O)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1

> <INCHI_KEY>
SEOVTRFCIGRIMH-UHFFFAOYSA-M

> <FORMULA>
C10H8NO2

> <MOLECULAR_WEIGHT>
174.18

> <EXACT_MASS>
174.056052082

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.36373154604276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-indol-3-yl)acetate

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.709756098333333

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.189363501426207

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.661850493370194

> <JCHEM_POLAR_SURFACE_AREA>
55.92

> <JCHEM_REFRACTIVITY>
59.2892

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-indoleacetate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0302181 (Auxin)

HMDB0302181
     RDKit          3D
Auxin
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6837    0.0624    1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -0.4529    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039   -0.4519   -0.9643 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.0325   -1.0394   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    0.0361   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    1.3981    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264    1.9619    0.0889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    1.0331    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    1.1305    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -0.0218    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -1.2415   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092   -1.3430   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -0.1804   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.5329   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027   -1.8046    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589    1.8460    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082    3.0003    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    2.0735    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343   -0.0227    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509   -2.1733   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -2.2777   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
  4 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
M  CHG  1   3  -1
M  END
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PDB for HMDB0302181 (Auxin)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         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       1.650   0.132   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       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -0.333  -1.652   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.887   0.957   0.000  0.00  0.00           O-1
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    8                                                       
CONECT    4    2    9                                                       
CONECT    5    7   10                                                       
CONECT    6    7   11                                                       
CONECT    7    5    6    8                                                  
CONECT    8    3    7    9                                                  
CONECT    9    4    8   11                                                  
CONECT   10    5   12   13                                                  
CONECT   11    6    9                                                       
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0302181 (Auxin)

COMPND    HMDB0302181
HETATM    1  O1  UNL     1       3.684   0.062   1.151  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.374  -0.453   0.035  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.304  -0.452  -0.964  1.00  0.00           O1-
HETATM    4  C2  UNL     1       2.032  -1.039  -0.143  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.005   0.036  -0.053  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.169   1.398   0.029  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.026   1.962   0.089  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.024   1.033   0.055  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.400   1.130   0.102  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.154  -0.022   0.056  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.490  -1.241  -0.035  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.109  -1.343  -0.082  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.362  -0.180  -0.035  1.00  0.00           C  
HETATM   14  H1  UNL     1       1.922  -1.533  -1.111  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.903  -1.805   0.680  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.159   1.846   0.032  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.208   3.000   0.154  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.910   2.074   0.173  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.234  -0.023   0.094  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.051  -2.173  -0.080  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.583  -2.278  -0.148  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5   14   15
CONECT    5    6    6   13
CONECT    6    7   16
CONECT    7    8   17
CONECT    8    9    9   13
CONECT    9   10   18
CONECT   10   11   11   19
CONECT   11   12   20
CONECT   12   13   13   21
END
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SMILES for HMDB0302181 (Auxin)

[O-]C(=O)CC1=CNC2=CC=CC=C12
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INCHI for HMDB0302181 (Auxin)

InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(indol-3-yl)AcetateChEBI
2-(indol-3-yl)EthanoateChEBI
(indol-3-yl)Acetic acidGenerator
2-(indol-3-yl)Ethanoic acidGenerator
Indole-3-acetic acidGenerator
Acids, indoleaceticMeSH
Acids, indolylaceticMeSH
AuxinMeSH
AuxinsMeSH
Indoleacetic acidsMeSH
Indolylacetic acidsMeSH
Chemical FormulaC10H8NO2
Average Molecular Weight174.18
Monoisotopic Molecular Weight174.056052082
IUPAC Name2-(1H-indol-3-yl)acetate
Traditional Nameβ-indoleacetate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)CC1=CNC2=CC=CC=C12
InChI Identifier
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1
InChI KeySEOVTRFCIGRIMH-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolyl carboxylic acids and derivatives
Direct ParentIndole-3-acetic acid derivatives
Alternative Parents
Substituents
  • Indole-3-acetic acid derivative
  • 3-alkylindole
  • Indole
  • Substituted pyrrole
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carbonyl group
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Auxin 10V, Positive-QTOFsplash10-004i-0900000000-7877116a2d52e59d16ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Auxin 20V, Positive-QTOFsplash10-016r-0900000000-3b0fa72adbbd8c91d3cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Auxin 40V, Positive-QTOFsplash10-0v03-2900000000-816e478e095b751808e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Auxin 10V, Negative-QTOFsplash10-00di-0900000000-e7d4d9035a3f1b2fe46e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Auxin 20V, Negative-QTOFsplash10-00di-0900000000-26cf5168c747063671072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Auxin 40V, Negative-QTOFsplash10-0079-2900000000-cd38ca55dd43280a2c942016-08-03Wishart 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 IDFDB003573
KNApSAcK IDC00000100
Chemspider ID779
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound801
PDB IDNot Available
ChEBI ID30854
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