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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:35:39 UTC

Update Date

2021-09-26 22:52:10 UTC

HMDB ID

HMDB0244435

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bisindolylmaleimide IV

Description

Bisindolylmaleimide IV belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Based on a literature review a significant number of articles have been published on Bisindolylmaleimide IV. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bisindolylmaleimide iv is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bisindolylmaleimide IV 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

  Mrv1533004261513052D          

 25 29  0  0  0  0            999 V2000
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.9200    0.0000 O   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
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -2.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763   -3.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -4.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -4.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -4.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -3.4849    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
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 11 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END

HMDB0244435
     RDKit          3D
Bisindolylmaleimide IV
 38 42  0  0  0  0  0  0  0  0999 V2000
   -2.3137   -3.3594   -0.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -3.0212   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -3.9980   -1.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -3.1986   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -3.6601   -1.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -1.7936   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -0.7296   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -0.5045   -2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725    0.5389   -1.6714 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702    1.0065   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499    2.0635    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462    2.3135    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    1.5306    1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    0.4710    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184    0.2158   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -1.6926   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068   -0.4212   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    0.7184   -1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    1.7299   -1.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724    1.2947    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4092    1.9568    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021    1.2553    1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.0714    2.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653   -0.7013    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -0.0356    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -5.0235   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -1.1078   -2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765    0.9565   -2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876    2.6635   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803    3.1130    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    1.7039    2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -0.1367    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    0.7349   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648    2.6861   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229    2.9953    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7301    1.7840    2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058   -0.5606    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196   -1.7164    1.5121 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 16  2  1  0
 25 17  1  0
 15  7  1  0
 25 20  1  0
 15 10  1  0
  3 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 18 33  1  0
 19 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
M  END

  Mrv1533004261513052D          

 25 29  0  0  0  0            999 V2000
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.9200    0.0000 O   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
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -2.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763   -3.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -4.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -4.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -4.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -3.4849    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
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 11 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244435

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1NC(=O)C(C2=CNC3=CC=CC=C23)=C1C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H13N3O2/c24-19-17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)23-19)14-10-22-16-8-4-2-6-12(14)16/h1-10,21-22H,(H,23,24,25)

> <INCHI_KEY>
DQYBRTASHMYDJG-UHFFFAOYSA-N

> <FORMULA>
C20H13N3O2

> <MOLECULAR_WEIGHT>
327.343

> <EXACT_MASS>
327.100776671

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
34.21234433654743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-bis(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
2.8977966516666664

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.743599978726571

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.711892064179658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.880869765096237

> <JCHEM_POLAR_SURFACE_AREA>
77.75

> <JCHEM_REFRACTIVITY>
94.42860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244435
     RDKit          3D
Bisindolylmaleimide IV
 38 42  0  0  0  0  0  0  0  0999 V2000
   -2.3137   -3.3594   -0.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -3.0212   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -3.9980   -1.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -3.1986   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -3.6601   -1.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -1.7936   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -0.7296   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -0.5045   -2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725    0.5389   -1.6714 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702    1.0065   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499    2.0635    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462    2.3135    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    1.5306    1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    0.4710    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184    0.2158   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -1.6926   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068   -0.4212   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    0.7184   -1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    1.7299   -1.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724    1.2947    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4092    1.9568    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021    1.2553    1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.0714    2.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653   -0.7013    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -0.0356    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -5.0235   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -1.1078   -2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765    0.9565   -2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876    2.6635   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803    3.1130    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    1.7039    2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -0.1367    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    0.7349   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648    2.6861   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229    2.9953    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7301    1.7840    2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058   -0.5606    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196   -1.7164    1.5121 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 16  2  1  0
 25 17  1  0
 15  7  1  0
 25 20  1  0
 15 10  1  0
  3 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 18 33  1  0
 19 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  O   UNK     0       2.126  -7.970   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.650  -6.505   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.185  -6.029   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.185  -4.489   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.061  -3.584   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.555  -5.259   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.095  -5.259   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.000  -4.013   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.465  -4.489   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.465  -6.029   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.609  -7.060   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.289  -8.566   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.824  -9.042   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.680  -8.011   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.000  -6.505   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   17                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    8   11                                                  
CONECT   17    6   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   17   20                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0244435
HETATM    1  O1  UNL     1      -2.314  -3.359  -0.647  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.116  -3.021  -0.812  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.081  -3.998  -1.060  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.114  -3.199  -1.185  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.243  -3.660  -1.405  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.786  -1.794  -1.016  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.803  -0.730  -1.048  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.730  -0.505  -2.040  1.00  0.00           C  
HETATM    9  N2  UNL     1       3.472   0.539  -1.671  1.00  0.00           N  
HETATM   10  C6  UNL     1       3.070   1.006  -0.473  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.550   2.064   0.305  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.946   2.314   1.514  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.903   1.531   1.920  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.408   0.471   1.158  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.018   0.216  -0.068  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.520  -1.693  -0.798  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.207  -0.421  -0.631  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.984   0.718  -1.420  1.00  0.00           C  
HETATM   19  N3  UNL     1      -1.749   1.730  -1.005  1.00  0.00           N  
HETATM   20  C15 UNL     1      -2.472   1.295   0.035  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.409   1.957   0.822  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.002   1.255   1.847  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.699  -0.071   2.116  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.765  -0.701   1.317  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.154  -0.036   0.286  1.00  0.00           C  
HETATM   26  H1  UNL     1      -0.193  -5.023  -1.128  1.00  0.00           H  
HETATM   27  H2  UNL     1       2.801  -1.108  -2.961  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.276   0.957  -2.235  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.388   2.664  -0.063  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.280   3.113   2.147  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.410   1.704   2.863  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.589  -0.137   1.515  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.280   0.735  -2.242  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.765   2.686  -1.435  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.623   2.995   0.585  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.730   1.784   2.456  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.206  -0.561   2.943  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.520  -1.716   1.512  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4   26
CONECT    4    5    5    6
CONECT    6    7   16   16
CONECT    7    8    8   15
CONECT    8    9   27
CONECT    9   10   28
CONECT   10   11   11   15
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   16   17
CONECT   17   18   18   25
CONECT   18   19   33
CONECT   19   20   34
CONECT   20   21   21   25
CONECT   21   22   35
CONECT   22   23   23   36
CONECT   23   24   37
CONECT   24   25   25   38
END

HMDB0244435
     RDKit          3D
Bisindolylmaleimide IV
 38 42  0  0  0  0  0  0  0  0999 V2000
   -2.3137   -3.3594   -0.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -3.0212   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -3.9980   -1.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -3.1986   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -3.6601   -1.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -1.7936   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -0.7296   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -0.5045   -2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725    0.5389   -1.6714 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702    1.0065   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499    2.0635    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462    2.3135    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    1.5306    1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    0.4710    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184    0.2158   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -1.6926   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068   -0.4212   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    0.7184   -1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    1.7299   -1.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724    1.2947    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4092    1.9568    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021    1.2553    1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.0714    2.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653   -0.7013    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -0.0356    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -5.0235   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -1.1078   -2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765    0.9565   -2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876    2.6635   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803    3.1130    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    1.7039    2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -0.1367    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    0.7349   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648    2.6861   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229    2.9953    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7301    1.7840    2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058   -0.5606    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196   -1.7164    1.5121 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 16  2  1  0
 25 17  1  0
 15  7  1  0
 25 20  1  0
 15 10  1  0
  3 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 18 33  1  0
 19 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bis-indolylmaleimide	HMDB
Bisindolylmaleimide	HMDB
Bis(indolyl)maleimide	HMDB
Bisindolylmaleimide IV	MeSH

Chemical Formula

C₂₀H₁₃N₃O₂

Average Molecular Weight

327.343

Monoisotopic Molecular Weight

327.100776671

IUPAC Name

3,4-bis(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

Traditional Name

3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dione

CAS Registry Number

Not Available

SMILES

O=C1NC(=O)C(C2=CNC3=CC=CC=C23)=C1C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C20H13N3O2/c24-19-17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)23-19)14-10-22-16-8-4-2-6-12(14)16/h1-10,21-22H,(H,23,24,25)

InChI Key

DQYBRTASHMYDJG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Maleimide
Substituted pyrrole
Benzenoid
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Pyrrole
Pyrroline
Heteroaromatic compound
Carboxylic acid derivative
Azacycle
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organic nitrogen compound
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)

Source

Exogenous

Exogenous (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	3.6	ALOGPS
logP	2.9	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	94.43 m³·mol⁻¹	ChemAxon
Polarizability	34.21 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	207.865	30932474
DeepCCS	[M+Na]+	183.092	30932474
AllCCS	[M+H]+	177.5	32859911
AllCCS	[M+H-H2O]+	174.4	32859911
AllCCS	[M+NH4]+	180.4	32859911
AllCCS	[M+Na]+	181.2	32859911
AllCCS	[M-H]-	178.0	32859911
AllCCS	[M+Na-2H]-	176.8	32859911
AllCCS	[M+HCOO]-	175.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bisindolylmaleimide IV	O=C1NC(=O)C(C2=CNC3=CC=CC=C23)=C1C1=CNC2=CC=CC=C12	4963.9	Standard polar	33892256
Bisindolylmaleimide IV	O=C1NC(=O)C(C2=CNC3=CC=CC=C23)=C1C1=CNC2=CC=CC=C12	3479.4	Standard non polar	33892256
Bisindolylmaleimide IV	O=C1NC(=O)C(C2=CNC3=CC=CC=C23)=C1C1=CNC2=CC=CC=C12	3963.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bisindolylmaleimide IV,1TMS,isomer #1	C[Si](C)(C)N1C(=O)C(C2=C[NH]C3=CC=CC=C23)=C(C2=C[NH]C3=CC=CC=C23)C1=O	3538.7	Semi standard non polar	33892256
Bisindolylmaleimide IV,1TMS,isomer #1	C[Si](C)(C)N1C(=O)C(C2=C[NH]C3=CC=CC=C23)=C(C2=C[NH]C3=CC=CC=C23)C1=O	3247.0	Standard non polar	33892256
Bisindolylmaleimide IV,1TMS,isomer #1	C[Si](C)(C)N1C(=O)C(C2=C[NH]C3=CC=CC=C23)=C(C2=C[NH]C3=CC=CC=C23)C1=O	4327.6	Standard polar	33892256
Bisindolylmaleimide IV,1TMS,isomer #2	C[Si](C)(C)N1C=C(C2=C(C3=C[NH]C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	3732.7	Semi standard non polar	33892256
Bisindolylmaleimide IV,1TMS,isomer #2	C[Si](C)(C)N1C=C(C2=C(C3=C[NH]C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	3367.9	Standard non polar	33892256
Bisindolylmaleimide IV,1TMS,isomer #2	C[Si](C)(C)N1C=C(C2=C(C3=C[NH]C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	4527.9	Standard polar	33892256
Bisindolylmaleimide IV,2TMS,isomer #1	C[Si](C)(C)N1C(=O)C(C2=C[NH]C3=CC=CC=C23)=C(C2=CN([Si](C)(C)C)C3=CC=CC=C23)C1=O	3502.3	Semi standard non polar	33892256
Bisindolylmaleimide IV,2TMS,isomer #1	C[Si](C)(C)N1C(=O)C(C2=C[NH]C3=CC=CC=C23)=C(C2=CN([Si](C)(C)C)C3=CC=CC=C23)C1=O	3348.6	Standard non polar	33892256
Bisindolylmaleimide IV,2TMS,isomer #1	C[Si](C)(C)N1C(=O)C(C2=C[NH]C3=CC=CC=C23)=C(C2=CN([Si](C)(C)C)C3=CC=CC=C23)C1=O	3960.9	Standard polar	33892256
Bisindolylmaleimide IV,2TMS,isomer #2	C[Si](C)(C)N1C=C(C2=C(C3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	3682.1	Semi standard non polar	33892256
Bisindolylmaleimide IV,2TMS,isomer #2	C[Si](C)(C)N1C=C(C2=C(C3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	3448.0	Standard non polar	33892256
Bisindolylmaleimide IV,2TMS,isomer #2	C[Si](C)(C)N1C=C(C2=C(C3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	4139.2	Standard polar	33892256
Bisindolylmaleimide IV,3TMS,isomer #1	C[Si](C)(C)N1C(=O)C(C2=CN([Si](C)(C)C)C3=CC=CC=C23)=C(C2=CN([Si](C)(C)C)C3=CC=CC=C23)C1=O	3444.8	Semi standard non polar	33892256
Bisindolylmaleimide IV,3TMS,isomer #1	C[Si](C)(C)N1C(=O)C(C2=CN([Si](C)(C)C)C3=CC=CC=C23)=C(C2=CN([Si](C)(C)C)C3=CC=CC=C23)C1=O	3394.1	Standard non polar	33892256
Bisindolylmaleimide IV,3TMS,isomer #1	C[Si](C)(C)N1C(=O)C(C2=CN([Si](C)(C)C)C3=CC=CC=C23)=C(C2=CN([Si](C)(C)C)C3=CC=CC=C23)C1=O	3754.9	Standard polar	33892256
Bisindolylmaleimide IV,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C(C2=C[NH]C3=CC=CC=C23)=C(C2=C[NH]C3=CC=CC=C23)C1=O	3762.4	Semi standard non polar	33892256
Bisindolylmaleimide IV,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C(C2=C[NH]C3=CC=CC=C23)=C(C2=C[NH]C3=CC=CC=C23)C1=O	3460.6	Standard non polar	33892256
Bisindolylmaleimide IV,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C(C2=C[NH]C3=CC=CC=C23)=C(C2=C[NH]C3=CC=CC=C23)C1=O	4297.1	Standard polar	33892256
Bisindolylmaleimide IV,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(C2=C(C3=C[NH]C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	3958.8	Semi standard non polar	33892256
Bisindolylmaleimide IV,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(C2=C(C3=C[NH]C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	3554.5	Standard non polar	33892256
Bisindolylmaleimide IV,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(C2=C(C3=C[NH]C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	4531.8	Standard polar	33892256
Bisindolylmaleimide IV,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C(C2=C[NH]C3=CC=CC=C23)=C(C2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C1=O	3893.7	Semi standard non polar	33892256
Bisindolylmaleimide IV,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C(C2=C[NH]C3=CC=CC=C23)=C(C2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C1=O	3727.7	Standard non polar	33892256
Bisindolylmaleimide IV,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C(C2=C[NH]C3=CC=CC=C23)=C(C2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C1=O	4022.6	Standard polar	33892256
Bisindolylmaleimide IV,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(C2=C(C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	4089.9	Semi standard non polar	33892256
Bisindolylmaleimide IV,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(C2=C(C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	3791.7	Standard non polar	33892256
Bisindolylmaleimide IV,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(C2=C(C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	4199.4	Standard polar	33892256
Bisindolylmaleimide IV,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C(C2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=C(C2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C1=O	4000.3	Semi standard non polar	33892256
Bisindolylmaleimide IV,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C(C2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=C(C2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C1=O	3905.4	Standard non polar	33892256
Bisindolylmaleimide IV,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C(C2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=C(C2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C1=O	3920.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bisindolylmaleimide IV GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-0198000000-c8874e77b6ae7a9cc850	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bisindolylmaleimide IV GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Bisindolylmaleimide IV 10V, Positive-QTOF	splash10-004i-0009000000-8bd5f768a14c0d76cb9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisindolylmaleimide IV 20V, Positive-QTOF	splash10-004i-0229000000-78eb45fc03fd7c9a60ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisindolylmaleimide IV 40V, Positive-QTOF	splash10-053u-0970000000-8dd89bf863ee1350fbd7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisindolylmaleimide IV 10V, Negative-QTOF	splash10-004i-0019000000-f13e1f363cf7c472a337	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisindolylmaleimide IV 20V, Negative-QTOF	splash10-004i-0139000000-8aea76dd613941de4b5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisindolylmaleimide IV 40V, Negative-QTOF	splash10-0006-9640000000-37fbf1313cf449a35acc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisindolylmaleimide IV 10V, Positive-QTOF	splash10-004i-0009000000-985c7095db66138081b0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisindolylmaleimide IV 20V, Positive-QTOF	splash10-004i-0009000000-ea8b88dfee46814342b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisindolylmaleimide IV 40V, Positive-QTOF	splash10-0a6r-0095000000-fde290effbc8bf374ad8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisindolylmaleimide IV 10V, Negative-QTOF	splash10-004i-0009000000-2b36f92d28317783c3e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisindolylmaleimide IV 20V, Negative-QTOF	splash10-004i-0019000000-50ac964a726d152d2f2e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisindolylmaleimide IV 40V, Negative-QTOF	splash10-0a4l-2091000000-c86459bae4a4471ddb9c	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

C00027940

Chemspider ID

2306

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2399

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 Bisindolylmaleimide IV (HMDB0244435)

MOL for HMDB0244435 (Bisindolylmaleimide IV)

3D MOL for HMDB0244435 (Bisindolylmaleimide IV)

3D SDF for HMDB0244435 (Bisindolylmaleimide IV)

3D-SDF for HMDB0244435 (Bisindolylmaleimide IV)

PDB for HMDB0244435 (Bisindolylmaleimide IV)

3D PDB for HMDB0244435 (Bisindolylmaleimide IV)

SMILES for HMDB0244435 (Bisindolylmaleimide IV)

INCHI for HMDB0244435 (Bisindolylmaleimide IV)

Structure for HMDB0244435 (Bisindolylmaleimide IV)

3D Structure for HMDB0244435 (Bisindolylmaleimide IV)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra