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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:56:37 UTC

Update Date

2021-09-26 23:01:09 UTC

HMDB ID

HMDB0249977

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Indoxam

Description

Indoxam belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review a significant number of articles have been published on Indoxam. This compound has been identified in human blood as reported by (PMID: 31557052 ). Indoxam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Indoxam is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112108562D          

 34 37  0  0  0  0            999 V2000
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -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
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END

HMDB0249977
     RDKit          3D
Indoxam
 58 61  0  0  0  0  0  0  0  0999 V2000
   -0.4678   -0.3302    2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.6134    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -0.0176    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   -0.1775    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    0.2784    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031   -0.4354    2.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098    1.6312    1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    2.1119    1.9480 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    2.3752    0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -0.7996   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -1.1916   -1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323   -0.9278   -1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906   -1.3522   -1.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773   -0.9724   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7126   -1.2555   -1.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431   -0.3256    0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014   -1.8129   -2.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -2.0432   -3.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -1.6468   -2.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -1.0400   -1.5488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -0.5550   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.7217   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.5021   -1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723    1.1313   -2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    2.3564   -2.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677    2.9572   -1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    2.3351   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584    1.0868   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    0.4585    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479    0.9783    2.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    0.2921    3.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -0.9502    2.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0170   -1.4808    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639   -0.7976    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -0.1138    3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -1.3393    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -0.4793    3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    1.3616    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050    1.2483    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738    3.1351    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    1.5379    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393   -2.4774   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229   -0.9587   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1839   -0.8074    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -2.1233   -3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -2.5427   -4.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311   -1.8171   -3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -1.2580   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064   -1.4288   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    0.6904   -3.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    2.8652   -3.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743    3.9267   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    2.8172   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    1.9662    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    0.7193    4.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4346   -1.4788    3.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759   -2.4664    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107   -1.2511   -0.3717 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
  5  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 11 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 21  3  2  0
 28 23  1  0
 34 29  1  0
 20 10  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  8 40  1  0
  8 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
M  END


  Mrv1652309112108562D          

 34 37  0  0  0  0            999 V2000
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -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
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249977

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(O)=O)C2=C1C(=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H24N2O5/c1-2-19-21(15-18-11-6-7-12-20(18)17-9-4-3-5-10-17)29-14-8-13-22(34-16-23(30)31)25(29)24(19)26(32)27(28)33/h3-14H,2,15-16H2,1H3,(H2,28,33)(H,30,31)

> <INCHI_KEY>
UWYANTZRSJRLJO-UHFFFAOYSA-N

> <FORMULA>
C27H24N2O5

> <MOLECULAR_WEIGHT>
456.498

> <EXACT_MASS>
456.168521881

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.37100271903779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-({[1,1'-biphenyl]-2-yl}methyl)-1-(carbamoylcarbonyl)-2-ethylindolizin-8-yl]oxy}acetic acid

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
4.101473996

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.879960254610772

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6112159854825183

> <JCHEM_PKA_STRONGEST_BASIC>
-3.724247723466864

> <JCHEM_POLAR_SURFACE_AREA>
111.10000000000001

> <JCHEM_REFRACTIVITY>
129.2555

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3-{[1,1'-biphenyl]-2-ylmethyl}-1-(carbamoylcarbonyl)-2-ethylindolizin-8-yl)oxy]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249977
     RDKit          3D
Indoxam
 58 61  0  0  0  0  0  0  0  0999 V2000
   -0.4678   -0.3302    2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.6134    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -0.0176    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   -0.1775    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    0.2784    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031   -0.4354    2.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098    1.6312    1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    2.1119    1.9480 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    2.3752    0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -0.7996   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -1.1916   -1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323   -0.9278   -1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906   -1.3522   -1.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773   -0.9724   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7126   -1.2555   -1.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431   -0.3256    0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014   -1.8129   -2.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -2.0432   -3.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -1.6468   -2.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -1.0400   -1.5488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -0.5550   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.7217   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.5021   -1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723    1.1313   -2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    2.3564   -2.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677    2.9572   -1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    2.3351   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584    1.0868   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    0.4585    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479    0.9783    2.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    0.2921    3.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -0.9502    2.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0170   -1.4808    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639   -0.7976    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -0.1138    3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -1.3393    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -0.4793    3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    1.3616    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050    1.2483    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738    3.1351    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    1.5379    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393   -2.4774   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229   -0.9587   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1839   -0.8074    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -2.1233   -3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -2.5427   -4.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311   -1.8171   -3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -1.2580   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064   -1.4288   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    0.6904   -3.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    2.8652   -3.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743    3.9267   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    2.8172   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    1.9662    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    0.7193    4.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4346   -1.4788    3.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759   -2.4664    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107   -1.2511   -0.3717 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
  5  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 11 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 21  3  2  0
 28 23  1  0
 34 29  1  0
 20 10  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  8 40  1  0
  8 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.590  -0.533   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.143  -4.334   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.187  -4.838   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       2.204  -6.622   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.591  -7.463   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.924  -7.463   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.143   1.728   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.887   0.583   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.393   0.904   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.869   2.368   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.839   3.513   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.333   3.192   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.698   4.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.222   5.802   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.253   6.946   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.759   6.626   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.235   5.161   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.204   4.017   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10    3   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    4   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0249977
HETATM    1  C1  UNL     1      -0.468  -0.330   2.796  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.361   0.613   1.624  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.257  -0.018   0.425  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.637  -0.177   0.228  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.657   0.278   1.175  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.103  -0.435   2.111  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.210   1.631   1.055  1.00  0.00           C  
HETATM    8  N1  UNL     1       4.190   2.112   1.948  1.00  0.00           N  
HETATM    9  O2  UNL     1       2.781   2.375   0.114  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.832  -0.800  -0.975  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.004  -1.192  -1.635  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.232  -0.928  -1.014  1.00  0.00           O  
HETATM   13  C9  UNL     1       5.391  -1.352  -1.727  1.00  0.00           C  
HETATM   14  C10 UNL     1       6.577  -0.972  -0.911  1.00  0.00           C  
HETATM   15  O4  UNL     1       7.713  -1.255  -1.345  1.00  0.00           O  
HETATM   16  O5  UNL     1       6.443  -0.326   0.292  1.00  0.00           O  
HETATM   17  C11 UNL     1       2.901  -1.813  -2.855  1.00  0.00           C  
HETATM   18  C12 UNL     1       1.663  -2.043  -3.415  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.536  -1.647  -2.741  1.00  0.00           C  
HETATM   20  N2  UNL     1       0.644  -1.040  -1.549  1.00  0.00           N  
HETATM   21  C14 UNL     1      -0.326  -0.555  -0.678  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.771  -0.722  -1.005  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.501   0.502  -1.314  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.172   1.131  -2.525  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.707   2.356  -2.836  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.568   2.957  -1.949  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.888   2.335  -0.765  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.358   1.087  -0.426  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.861   0.458   0.784  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.848   0.978   2.035  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.402   0.292   3.089  1.00  0.00           C  
HETATM   32  C25 UNL     1      -5.001  -0.950   2.954  1.00  0.00           C  
HETATM   33  C26 UNL     1      -5.017  -1.481   1.686  1.00  0.00           C  
HETATM   34  C27 UNL     1      -4.464  -0.798   0.631  1.00  0.00           C  
HETATM   35  H1  UNL     1      -1.320  -0.114   3.448  1.00  0.00           H  
HETATM   36  H2  UNL     1      -0.700  -1.339   2.342  1.00  0.00           H  
HETATM   37  H3  UNL     1       0.489  -0.479   3.324  1.00  0.00           H  
HETATM   38  H4  UNL     1       0.458   1.362   1.976  1.00  0.00           H  
HETATM   39  H5  UNL     1      -1.205   1.248   1.432  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.174   3.135   2.213  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.949   1.538   2.383  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.339  -2.477  -1.753  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.423  -0.959  -2.743  1.00  0.00           H  
HETATM   44  H10 UNL     1       6.184  -0.807   1.144  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.777  -2.123  -3.385  1.00  0.00           H  
HETATM   46  H12 UNL     1       1.608  -2.543  -4.397  1.00  0.00           H  
HETATM   47  H13 UNL     1      -0.431  -1.817  -3.162  1.00  0.00           H  
HETATM   48  H14 UNL     1      -2.202  -1.258  -0.117  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.906  -1.429  -1.841  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.506   0.690  -3.232  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.457   2.865  -3.782  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.974   3.927  -2.222  1.00  0.00           H  
HETATM   53  H19 UNL     1      -4.574   2.817  -0.064  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.376   1.966   2.180  1.00  0.00           H  
HETATM   55  H21 UNL     1      -4.386   0.719   4.096  1.00  0.00           H  
HETATM   56  H22 UNL     1      -5.435  -1.479   3.797  1.00  0.00           H  
HETATM   57  H23 UNL     1      -5.476  -2.466   1.495  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.511  -1.251  -0.372  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   21   21
CONECT    4    5   10   10
CONECT    5    6    6    7
CONECT    7    8    9    9
CONECT    8   40   41
CONECT   10   11   20
CONECT   11   12   17   17
CONECT   12   13
CONECT   13   14   42   43
CONECT   14   15   15   16
CONECT   16   44
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   19   20   47
CONECT   20   21
CONECT   21   22
CONECT   22   23   48   49
CONECT   23   24   24   28
CONECT   24   25   50
CONECT   25   26   26   51
CONECT   26   27   52
CONECT   27   28   28   53
CONECT   28   29
CONECT   29   30   30   34
CONECT   30   31   54
CONECT   31   32   32   55
CONECT   32   33   56
CONECT   33   34   34   57
CONECT   34   58
END

HMDB0249977
     RDKit          3D
Indoxam
 58 61  0  0  0  0  0  0  0  0999 V2000
   -0.4678   -0.3302    2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.6134    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -0.0176    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   -0.1775    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    0.2784    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031   -0.4354    2.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098    1.6312    1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    2.1119    1.9480 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    2.3752    0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -0.7996   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -1.1916   -1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323   -0.9278   -1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906   -1.3522   -1.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773   -0.9724   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7126   -1.2555   -1.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431   -0.3256    0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014   -1.8129   -2.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -2.0432   -3.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -1.6468   -2.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -1.0400   -1.5488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -0.5550   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.7217   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.5021   -1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723    1.1313   -2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    2.3564   -2.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677    2.9572   -1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    2.3351   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584    1.0868   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    0.4585    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479    0.9783    2.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    0.2921    3.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -0.9502    2.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0170   -1.4808    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639   -0.7976    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -0.1138    3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -1.3393    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -0.4793    3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    1.3616    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050    1.2483    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738    3.1351    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    1.5379    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393   -2.4774   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229   -0.9587   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1839   -0.8074    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -2.1233   -3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -2.5427   -4.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311   -1.8171   -3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -1.2580   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064   -1.4288   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    0.6904   -3.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    2.8652   -3.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743    3.9267   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    2.8172   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    1.9662    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    0.7193    4.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4346   -1.4788    3.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759   -2.4664    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107   -1.2511   -0.3717 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
  5  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 11 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 21  3  2  0
 28 23  1  0
 34 29  1  0
 20 10  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  8 40  1  0
  8 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₂₄N₂O₅

Average Molecular Weight

456.498

Monoisotopic Molecular Weight

456.168521881

IUPAC Name

2-{[3-({[1,1'-biphenyl]-2-yl}methyl)-1-(carbamoylcarbonyl)-2-ethylindolizin-8-yl]oxy}acetic acid

Traditional Name

[(3-{[1,1'-biphenyl]-2-ylmethyl}-1-(carbamoylcarbonyl)-2-ethylindolizin-8-yl)oxy]acetic acid

CAS Registry Number

Not Available

SMILES

CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(O)=O)C2=C1C(=O)C(N)=O

InChI Identifier

InChI=1S/C27H24N2O5/c1-2-19-21(15-18-11-6-7-12-20(18)17-9-4-3-5-10-17)29-14-8-13-22(34-16-23(30)31)25(29)24(19)26(32)27(28)33/h3-14H,2,15-16H2,1H3,(H2,28,33)(H,30,31)

InChI Key

UWYANTZRSJRLJO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Indolizine
Pyrrolopyridine
Aryl ketone
Alkyl aryl ether
Pyridine
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Vinylogous amide
Carboxamide group
Ketone
Primary carboxylic acid amide
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.12	ALOGPS
logP	4.1	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.1 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	129.26 m³·mol⁻¹	ChemAxon
Polarizability	47.37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.761	30932474
DeepCCS	[M-H]-	195.365	30932474
DeepCCS	[M-2H]-	228.777	30932474
DeepCCS	[M+Na]+	203.889	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Indoxam	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(O)=O)C2=C1C(=O)C(N)=O	5126.1	Standard polar	33892256
Indoxam	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(O)=O)C2=C1C(=O)C(N)=O	3442.0	Standard non polar	33892256
Indoxam	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(O)=O)C2=C1C(=O)C(N)=O	4090.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Indoxam,2TMS,isomer #1	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(=O)O[Si](C)(C)C)C2=C1C(=O)C(=O)N[Si](C)(C)C	3804.3	Semi standard non polar	33892256
Indoxam,2TMS,isomer #1	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(=O)O[Si](C)(C)C)C2=C1C(=O)C(=O)N[Si](C)(C)C	3773.3	Standard non polar	33892256
Indoxam,2TMS,isomer #1	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(=O)O[Si](C)(C)C)C2=C1C(=O)C(=O)N[Si](C)(C)C	4971.8	Standard polar	33892256
Indoxam,2TMS,isomer #2	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(=O)O)C2=C1C(=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3818.4	Semi standard non polar	33892256
Indoxam,2TMS,isomer #2	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(=O)O)C2=C1C(=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3958.1	Standard non polar	33892256
Indoxam,2TMS,isomer #2	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(=O)O)C2=C1C(=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4982.9	Standard polar	33892256
Indoxam,3TMS,isomer #1	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(=O)O[Si](C)(C)C)C2=C1C(=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3786.1	Semi standard non polar	33892256
Indoxam,3TMS,isomer #1	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(=O)O[Si](C)(C)C)C2=C1C(=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3857.5	Standard non polar	33892256
Indoxam,3TMS,isomer #1	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(=O)O[Si](C)(C)C)C2=C1C(=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4618.0	Standard polar	33892256
Indoxam,2TBDMS,isomer #1	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C(=O)N[Si](C)(C)C(C)(C)C	4148.2	Semi standard non polar	33892256
Indoxam,2TBDMS,isomer #1	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C(=O)N[Si](C)(C)C(C)(C)C	4180.0	Standard non polar	33892256
Indoxam,2TBDMS,isomer #1	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C(=O)N[Si](C)(C)C(C)(C)C	4995.3	Standard polar	33892256
Indoxam,2TBDMS,isomer #2	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(=O)O)C2=C1C(=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4198.3	Semi standard non polar	33892256
Indoxam,2TBDMS,isomer #2	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(=O)O)C2=C1C(=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4284.6	Standard non polar	33892256
Indoxam,2TBDMS,isomer #2	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(=O)O)C2=C1C(=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4941.1	Standard polar	33892256
Indoxam,3TBDMS,isomer #1	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4303.4	Semi standard non polar	33892256
Indoxam,3TBDMS,isomer #1	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4451.5	Standard non polar	33892256
Indoxam,3TBDMS,isomer #1	CCC1=C(CC2=CC=CC=C2C2=CC=CC=C2)N2C=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4667.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Indoxam GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-5304900000-ff5c074f397290832cc1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indoxam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indoxam GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indoxam GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indoxam GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indoxam GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxam 10V, Positive-QTOF	splash10-0a4i-0000900000-312188d8fd908d804150	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxam 20V, Positive-QTOF	splash10-066r-0417900000-56aef5ad4d773acea554	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxam 40V, Positive-QTOF	splash10-014i-2915000000-37a7d1b4f2fbb7bacbce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxam 10V, Negative-QTOF	splash10-0a4i-0004900000-07862696e852537dcade	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxam 20V, Negative-QTOF	splash10-0006-9008100000-bf9e791dd98ff7789f63	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxam 40V, Negative-QTOF	splash10-0kg9-2109100000-929b13fafbb1f3c54d94	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8087558

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9911907

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Indoxam (HMDB0249977)

MOL for HMDB0249977 (Indoxam)

3D MOL for HMDB0249977 (Indoxam)

3D SDF for HMDB0249977 (Indoxam)

3D-SDF for HMDB0249977 (Indoxam)

PDB for HMDB0249977 (Indoxam)

3D PDB for HMDB0249977 (Indoxam)

SMILES for HMDB0249977 (Indoxam)

INCHI for HMDB0249977 (Indoxam)

Structure for HMDB0249977 (Indoxam)

3D Structure for HMDB0249977 (Indoxam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra