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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:26:07 UTC

Update Date

2021-09-26 23:18:21 UTC

HMDB ID

HMDB0260295

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one

Description

6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one, also known as 3'-(S)-epi-K-252a or staurosporine aglycone, belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole. Based on a literature review very few articles have been published on 6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6,7,12,13-tetrahydro-5h-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one 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

K2C
  Mrv0541 02241213492D          

 24 29  0  0  0  0            999 V2000
    0.7194    1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    2.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -1.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001    1.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155    1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -1.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15  3  1  0  0  0  0
 16 17  1  0  0  0  0
 17  5  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END

HMDB0260295
     RDKit          3D
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
 37 42  0  0  0  0  0  0  0  0999 V2000
   -2.2123   -3.3394   -0.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -2.8354   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -3.6033   -0.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -2.6984   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -1.3630   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -1.4350   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -0.2528    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    0.0247    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172   -0.7454    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846   -0.1636    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709    1.2001    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470    1.9930    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    1.4168    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    1.9323    0.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    0.9459    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    1.0140    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    2.0768    0.1709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    1.5745    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465    2.2378    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940    1.4672    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285    0.0936   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262   -0.5797   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809    0.1798   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -0.1382   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -4.6692   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -2.9169    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -2.8123   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -1.8065   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662   -0.7821    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2271    1.6971    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266    3.0720    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    2.9467    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    3.0968    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    3.3190    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    1.9816    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685   -0.4707   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -1.6576   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  6  2  1  0
 15  7  2  0
 24 16  2  0
 24  5  1  0
 13  8  1  0
 23 18  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 17 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
M  END

K2C
  Mrv0541 02241213492D          

 24 29  0  0  0  0            999 V2000
    0.7194    1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    2.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -1.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001    1.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155    1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -1.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15  3  1  0  0  0  0
 16 17  1  0  0  0  0
 17  5  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260295

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1NCC2=C3C(NC4=CC=CC=C34)=C3NC4=C(C=CC=C4)C3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)

> <INCHI_KEY>
MEXUTNIFSHFQRG-UHFFFAOYSA-N

> <FORMULA>
C20H13N3O

> <MOLECULAR_WEIGHT>
311.3367

> <EXACT_MASS>
311.105862053

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.4178312406548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.034069224

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.326277922753626

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.28681275520906

> <JCHEM_PKA_STRONGEST_BASIC>
-1.548767075170122

> <JCHEM_POLAR_SURFACE_AREA>
60.68

> <JCHEM_REFRACTIVITY>
93.41610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260295
     RDKit          3D
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
 37 42  0  0  0  0  0  0  0  0999 V2000
   -2.2123   -3.3394   -0.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -2.8354   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -3.6033   -0.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -2.6984   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -1.3630   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -1.4350   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -0.2528    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    0.0247    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172   -0.7454    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846   -0.1636    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709    1.2001    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470    1.9930    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    1.4168    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    1.9323    0.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    0.9459    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    1.0140    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    2.0768    0.1709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    1.5745    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465    2.2378    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940    1.4672    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285    0.0936   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262   -0.5797   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809    0.1798   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -0.1382   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -4.6692   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -2.9169    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -2.8123   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -1.8065   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662   -0.7821    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2271    1.6971    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266    3.0720    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    2.9467    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    3.0968    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    3.3190    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    1.9816    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685   -0.4707   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -1.6576   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  6  2  1  0
 15  7  2  0
 24 16  2  0
 24  5  1  0
 13  8  1  0
 23 18  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 17 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: K2C                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.343   2.917   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.097   3.822   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.867   1.452   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.637   0.119   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.867  -1.215   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.897  -2.360   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.304  -1.733   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.143  -0.202   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.389   0.704   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.796   0.077   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.957  -1.455   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.711  -2.360   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.614   3.393   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.149   2.917   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.673   1.452   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.443   0.119   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.673  -1.215   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.704  -2.360   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.110  -1.733   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.949  -0.202   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.195   0.704   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.602   0.077   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.763  -1.455   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.517  -2.360   0.000  0.00  0.00           C+0
CONECT    1    3    2                                                       
CONECT    2    1   14                                                       
CONECT    3    1    4   15                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6   12    8                                                  
CONECT    8    4    9    7                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    7   11                                                       
CONECT   13   14                                                            
CONECT   14   13    2   15                                                  
CONECT   15   14   16    3                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16    5   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   16   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   58    0
END

COMPND    HMDB0260295
HETATM    1  O1  UNL     1      -2.212  -3.339  -0.156  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.067  -2.835  -0.147  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.150  -3.603  -0.233  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.238  -2.698  -0.215  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.672  -1.363  -0.084  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.706  -1.435  -0.055  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.447  -0.253   0.058  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.795   0.025   0.114  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.917  -0.745   0.080  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.185  -0.164   0.158  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.271   1.200   0.269  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.147   1.993   0.304  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.892   1.417   0.227  1.00  0.00           C  
HETATM   14  N2  UNL     1      -1.653   1.932   0.237  1.00  0.00           N  
HETATM   15  C12 UNL     1      -0.746   0.946   0.136  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.643   1.014   0.106  1.00  0.00           C  
HETATM   17  N3  UNL     1       1.474   2.077   0.171  1.00  0.00           N  
HETATM   18  C14 UNL     1       2.738   1.574   0.100  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.947   2.238   0.123  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.094   1.467   0.034  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.029   0.094  -0.074  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.826  -0.580  -0.099  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.681   0.180  -0.011  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.366  -0.138  -0.004  1.00  0.00           C  
HETATM   25  H1  UNL     1       0.146  -4.669  -0.296  1.00  0.00           H  
HETATM   26  H2  UNL     1       1.817  -2.917   0.738  1.00  0.00           H  
HETATM   27  H3  UNL     1       1.930  -2.812  -1.080  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.859  -1.807  -0.006  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.066  -0.782   0.131  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.227   1.697   0.332  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.227   3.072   0.392  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.434   2.947   0.312  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.241   3.097   0.258  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.011   3.319   0.208  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.063   1.982   0.052  1.00  0.00           H  
HETATM   36  H12 UNL     1       5.968  -0.471  -0.142  1.00  0.00           H  
HETATM   37  H13 UNL     1       3.817  -1.658  -0.184  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    6
CONECT    3    4   25
CONECT    4    5   26   27
CONECT    5    6    6   24
CONECT    6    7
CONECT    7    8   15   15
CONECT    8    9    9   13
CONECT    9   10   28
CONECT   10   11   11   29
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14
CONECT   14   15   32
CONECT   15   16
CONECT   16   17   24   24
CONECT   17   18   33
CONECT   18   19   19   23
CONECT   19   20   34
CONECT   20   21   21   35
CONECT   21   22   36
CONECT   22   23   23   37
CONECT   23   24
END

HMDB0260295
     RDKit          3D
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
 37 42  0  0  0  0  0  0  0  0999 V2000
   -2.2123   -3.3394   -0.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -2.8354   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -3.6033   -0.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -2.6984   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -1.3630   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -1.4350   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -0.2528    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    0.0247    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172   -0.7454    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846   -0.1636    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709    1.2001    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470    1.9930    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    1.4168    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    1.9323    0.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    0.9459    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    1.0140    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    2.0768    0.1709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    1.5745    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465    2.2378    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940    1.4672    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285    0.0936   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262   -0.5797   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809    0.1798   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -0.1382   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -4.6692   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -2.9169    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -2.8123   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -1.8065   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662   -0.7821    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2271    1.6971    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266    3.0720    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    2.9467    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    3.0968    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    3.3190    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    1.9816    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685   -0.4707   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -1.6576   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  6  2  1  0
 15  7  2  0
 24 16  2  0
 24  5  1  0
 13  8  1  0
 23 18  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 17 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'-(S)-Epi-K-252a	HMDB
Staurosporine aglycone	HMDB
Staurosporinone	HMDB
K-252C	HMDB

Chemical Formula

C₂₀H₁₃N₃O

Average Molecular Weight

311.3367

Monoisotopic Molecular Weight

311.105862053

IUPAC Name

3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one

Traditional Name

3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one

CAS Registry Number

Not Available

SMILES

O=C1NCC2=C3C(NC4=CC=CC=C34)=C3NC4=C(C=CC=C4)C3=C12

InChI Identifier

InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)

InChI Key

MEXUTNIFSHFQRG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Indolocarbazoles

Alternative Parents

Substituents

Indolocarbazole
Pyrrolo[2,3-a]carbazole
Pyrroloindole
Isoindolone
Indole
Isoindoline
Isoindole or derivatives
Benzenoid
Pyrrole
Heteroaromatic compound
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

an indolocarbazole alkaloid (CPD-11789 )

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	3.57	ALOGPS
logP	3.03	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.29	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.68 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	93.42 m³·mol⁻¹	ChemAxon
Polarizability	34.42 Å³	ChemAxon
Number of Rings	6	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
AllCCS	[M+H]+	175.136	32859911
AllCCS	[M+H-H2O]+	171.582	32859911
AllCCS	[M+Na]+	179.381	32859911
AllCCS	[M+NH4]+	178.433	32859911
AllCCS	[M-H]-	180.357	32859911
AllCCS	[M+Na-2H]-	178.949	32859911
AllCCS	[M+HCOO]-	177.551	32859911
DeepCCS	[M-2H]-	210.327	30932474
DeepCCS	[M+Na]+	185.554	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.42 minutes	32390414
Predicted by Siyang on May 30, 2022	15.4984 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2672.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	506.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	186.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	295.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	440.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	675.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	642.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	68.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1213.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	643.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1664.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	511.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	380.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	353.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	322.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	20.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one	O=C1NCC2=C3C(NC4=CC=CC=C34)=C3NC4=C(C=CC=C4)C3=C12	4843.1	Standard polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one	O=C1NCC2=C3C(NC4=CC=CC=C34)=C3NC4=C(C=CC=C4)C3=C12	3640.5	Standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one	O=C1NCC2=C3C(NC4=CC=CC=C34)=C3NC4=C(C=CC=C4)C3=C12	3938.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,1TMS,isomer #1	C[Si](C)(C)N1CC2=C(C1=O)C1=C([NH]C3=CC=CC=C31)C1=C2C2=CC=CC=C2[NH]1	3763.3	Semi standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,1TMS,isomer #1	C[Si](C)(C)N1CC2=C(C1=O)C1=C([NH]C3=CC=CC=C31)C1=C2C2=CC=CC=C2[NH]1	3332.9	Standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,1TMS,isomer #1	C[Si](C)(C)N1CC2=C(C1=O)C1=C([NH]C3=CC=CC=C31)C1=C2C2=CC=CC=C2[NH]1	4122.0	Standard polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,1TMS,isomer #2	C[Si](C)(C)N1C2=CC=CC=C2C2=C3CNC(=O)C3=C3C4=CC=CC=C4[NH]C3=C21	3852.8	Semi standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,1TMS,isomer #2	C[Si](C)(C)N1C2=CC=CC=C2C2=C3CNC(=O)C3=C3C4=CC=CC=C4[NH]C3=C21	3187.7	Standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,1TMS,isomer #2	C[Si](C)(C)N1C2=CC=CC=C2C2=C3CNC(=O)C3=C3C4=CC=CC=C4[NH]C3=C21	4339.1	Standard polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,1TMS,isomer #3	C[Si](C)(C)N1C2=CC=CC=C2C2=C3C(=O)NCC3=C3C4=CC=CC=C4[NH]C3=C21	3851.3	Semi standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,1TMS,isomer #3	C[Si](C)(C)N1C2=CC=CC=C2C2=C3C(=O)NCC3=C3C4=CC=CC=C4[NH]C3=C21	3228.6	Standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,1TMS,isomer #3	C[Si](C)(C)N1C2=CC=CC=C2C2=C3C(=O)NCC3=C3C4=CC=CC=C4[NH]C3=C21	4349.5	Standard polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,2TMS,isomer #1	C[Si](C)(C)N1CC2=C(C1=O)C1=C(C3=C2C2=CC=CC=C2[NH]3)N([Si](C)(C)C)C2=CC=CC=C12	3692.0	Semi standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,2TMS,isomer #1	C[Si](C)(C)N1CC2=C(C1=O)C1=C(C3=C2C2=CC=CC=C2[NH]3)N([Si](C)(C)C)C2=CC=CC=C12	3301.0	Standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,2TMS,isomer #1	C[Si](C)(C)N1CC2=C(C1=O)C1=C(C3=C2C2=CC=CC=C2[NH]3)N([Si](C)(C)C)C2=CC=CC=C12	3802.0	Standard polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,2TMS,isomer #2	C[Si](C)(C)N1CC2=C(C1=O)C1=C([NH]C3=CC=CC=C31)C1=C2C2=CC=CC=C2N1[Si](C)(C)C	3680.4	Semi standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,2TMS,isomer #2	C[Si](C)(C)N1CC2=C(C1=O)C1=C([NH]C3=CC=CC=C31)C1=C2C2=CC=CC=C2N1[Si](C)(C)C	3262.9	Standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,2TMS,isomer #2	C[Si](C)(C)N1CC2=C(C1=O)C1=C([NH]C3=CC=CC=C31)C1=C2C2=CC=CC=C2N1[Si](C)(C)C	3790.9	Standard polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,2TMS,isomer #3	C[Si](C)(C)N1C2=CC=CC=C2C2=C3CNC(=O)C3=C3C4=CC=CC=C4N([Si](C)(C)C)C3=C21	3751.4	Semi standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,2TMS,isomer #3	C[Si](C)(C)N1C2=CC=CC=C2C2=C3CNC(=O)C3=C3C4=CC=CC=C4N([Si](C)(C)C)C3=C21	3179.8	Standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,2TMS,isomer #3	C[Si](C)(C)N1C2=CC=CC=C2C2=C3CNC(=O)C3=C3C4=CC=CC=C4N([Si](C)(C)C)C3=C21	3939.3	Standard polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,3TMS,isomer #1	C[Si](C)(C)N1CC2=C(C1=O)C1=C(C3=C2C2=CC=CC=C2N3[Si](C)(C)C)N([Si](C)(C)C)C2=CC=CC=C12	3571.8	Semi standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,3TMS,isomer #1	C[Si](C)(C)N1CC2=C(C1=O)C1=C(C3=C2C2=CC=CC=C2N3[Si](C)(C)C)N([Si](C)(C)C)C2=CC=CC=C12	3273.8	Standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,3TMS,isomer #1	C[Si](C)(C)N1CC2=C(C1=O)C1=C(C3=C2C2=CC=CC=C2N3[Si](C)(C)C)N([Si](C)(C)C)C2=CC=CC=C12	3571.0	Standard polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CC2=C(C1=O)C1=C([NH]C3=CC=CC=C31)C1=C2C2=CC=CC=C2[NH]1	3926.7	Semi standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CC2=C(C1=O)C1=C([NH]C3=CC=CC=C31)C1=C2C2=CC=CC=C2[NH]1	3513.5	Standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CC2=C(C1=O)C1=C([NH]C3=CC=CC=C31)C1=C2C2=CC=CC=C2[NH]1	4248.2	Standard polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C2=C3CNC(=O)C3=C3C4=CC=CC=C4[NH]C3=C21	3989.7	Semi standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C2=C3CNC(=O)C3=C3C4=CC=CC=C4[NH]C3=C21	3375.5	Standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C2=C3CNC(=O)C3=C3C4=CC=CC=C4[NH]C3=C21	4316.7	Standard polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C2=C3C(=O)NCC3=C3C4=CC=CC=C4[NH]C3=C21	3991.2	Semi standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C2=C3C(=O)NCC3=C3C4=CC=CC=C4[NH]C3=C21	3414.6	Standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C2=C3C(=O)NCC3=C3C4=CC=CC=C4[NH]C3=C21	4327.4	Standard polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CC2=C(C1=O)C1=C(C3=C2C2=CC=CC=C2[NH]3)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3987.0	Semi standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CC2=C(C1=O)C1=C(C3=C2C2=CC=CC=C2[NH]3)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3718.1	Standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CC2=C(C1=O)C1=C(C3=C2C2=CC=CC=C2[NH]3)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3960.6	Standard polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CC2=C(C1=O)C1=C([NH]C3=CC=CC=C31)C1=C2C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	3973.7	Semi standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CC2=C(C1=O)C1=C([NH]C3=CC=CC=C31)C1=C2C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	3681.7	Standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CC2=C(C1=O)C1=C([NH]C3=CC=CC=C31)C1=C2C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	3952.0	Standard polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C2=C3CNC(=O)C3=C3C4=CC=CC=C4N([Si](C)(C)C(C)(C)C)C3=C21	4062.2	Semi standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C2=C3CNC(=O)C3=C3C4=CC=CC=C4N([Si](C)(C)C(C)(C)C)C3=C21	3604.0	Standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C2=C3CNC(=O)C3=C3C4=CC=CC=C4N([Si](C)(C)C(C)(C)C)C3=C21	3993.9	Standard polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CC2=C(C1=O)C1=C(C3=C2C2=CC=CC=C2N3[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3982.9	Semi standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CC2=C(C1=O)C1=C(C3=C2C2=CC=CC=C2N3[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3882.1	Standard non polar	33892256
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CC2=C(C1=O)C1=C(C3=C2C2=CC=CC=C2N3[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3813.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-0090000000-d09536a51171e7be4f5b	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one 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 - 6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one 10V, Positive-QTOF	splash10-03di-0029000000-3e480f24170d15b1f419	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one 20V, Positive-QTOF	splash10-03di-0098000000-bf4066e4caa5e578de02	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one 40V, Positive-QTOF	splash10-0pb9-0090000000-24b09847dbc394828de1	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one 10V, Negative-QTOF	splash10-03di-0009000000-9dd3b64058badc8681c3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one 20V, Negative-QTOF	splash10-03di-2029000000-29cead94c8ef2d91428b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one 40V, Negative-QTOF	splash10-0006-9040000000-0841da06baa86884dc8d	2017-07-26	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

DB08036

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3683

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3815

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 6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one (HMDB0260295)

MOL for HMDB0260295 (6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one)

3D MOL for HMDB0260295 (6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one)

3D SDF for HMDB0260295 (6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one)

3D-SDF for HMDB0260295 (6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one)

PDB for HMDB0260295 (6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one)

3D PDB for HMDB0260295 (6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one)

SMILES for HMDB0260295 (6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one)

INCHI for HMDB0260295 (6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one)

Structure for HMDB0260295 (6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one)

3D Structure for HMDB0260295 (6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra