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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:46:13 UTC

Update Date

2022-03-06 23:24:15 UTC

HMDB ID

HMDB0260200

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester

Description

methyl 16-methoxy-4,15-dimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1¹⁵,¹⁸.0²,⁶.0⁷,²⁷.0⁸,¹³.0¹⁹,²⁶.0²⁰,²⁵]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate 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 methyl 16-methoxy-4,15-dimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1¹⁵,¹⁸.0²,⁶.0⁷,²⁷.0⁸,¹³.0¹⁹,²⁶.0²⁰,²⁵]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). (9s,10r,12r)-2,3,9,10,11,12-hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1h-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester 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


  Mrv1652309122101462D          

 37 44  0  0  0  0            999 V2000
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M  END

HMDB0260200
     RDKit          3D
(9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epox...
 62 69  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309122101462D          

 37 44  0  0  0  0            999 V2000
    4.4524    1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
  7 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260200

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1(CC2OC1(C)N1C3=CC=CC=C3C3=C4CN(C)C(=O)C4=C4C5=CC=CC=C5N2C4=C13)OC

> <INCHI_IDENTIFIER>
InChI=1S/C29H25N3O5/c1-28-29(36-4,27(34)35-3)13-20(37-28)31-18-11-7-5-9-15(18)22-23-17(14-30(2)26(23)33)21-16-10-6-8-12-19(16)32(28)25(21)24(22)31/h5-12,20H,13-14H2,1-4H3

> <INCHI_KEY>
QTYMDECKVKSGSM-UHFFFAOYSA-N

> <FORMULA>
C29H25N3O5

> <MOLECULAR_WEIGHT>
495.535

> <EXACT_MASS>
495.179420917

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
53.52784619787647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 16-methoxy-4,15-dimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
4.350010088333333

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.442534764103957

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6436987139134431

> <JCHEM_POLAR_SURFACE_AREA>
74.93

> <JCHEM_REFRACTIVITY>
135.7677

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 16-methoxy-4,15-dimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260200
     RDKit          3D
(9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epox...
 62 69  0  0  0  0  0  0  0  0999 V2000
    5.5488   -1.1809    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.7889    0.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    0.2171   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969    0.7569   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    0.4951   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    1.4471   -1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036    1.1292   -2.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027   -0.8632   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -1.4802    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -0.5430    1.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    0.7458    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    1.5602    1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    1.2408    0.4754 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    2.5161    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    3.7009    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    4.8953    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202    4.9164    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    3.7405    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    2.5819    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    1.2898    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801    0.6739    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -0.7142    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -1.4862    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977   -2.8144   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -3.9302   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -5.1974   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -5.3673   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -4.2325   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -2.9938    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411   -1.7917    0.1748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -0.8580    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    0.5075    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -1.0471   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9738   -2.1337   -0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319    0.1794   -0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881    0.3218   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    1.2868    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818   -1.5611    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478   -0.3234    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -1.9899    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    0.1793   -3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894    1.8769   -3.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923    1.1219   -2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -0.6235   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301   -1.4308   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587   -2.4018    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    2.1560    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    2.0821    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936    0.8583    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    3.7113    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162    5.8378    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903    5.8382    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    3.7211    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -3.9067   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -6.0674   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -6.3535   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -4.3372   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9753    0.8943    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8015    0.8213   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0676   -0.6821   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516    1.8982    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153    1.9009   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  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
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 22 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 11  5  1  0
 32 13  1  0
 30  9  1  0
 19 14  1  0
 32 20  1  0
 37 21  1  0
 31 23  1  0
 29 24  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 36 58  1  0
 36 59  1  0
 36 60  1  0
 37 61  1  0
 37 62  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       8.311   1.879   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.839   2.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.289   0.784   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.666   0.794   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.122   2.332   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.477   2.483   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       3.709   3.939   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.271   4.594   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.883   3.928   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.388   4.797   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.272   6.332   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.117   6.999   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.388   6.130   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.899   6.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.726   7.896   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.266   7.889   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.079   6.542   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.592   6.129   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.863   6.999   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.252   6.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.370   4.798   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.099   3.928   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.710   4.593   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       7.254   3.938   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.273   5.210   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.686   5.213   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.748   9.352   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       5.506  10.262   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       4.257   9.363   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.794   9.845   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.513  11.802   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.676   0.116   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.948   0.983   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.791  -1.420   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.179  -2.088   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.443  -0.748   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.194  -1.649   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   24                                             
CONECT    3    2    4   32   36                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   26                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23    2   25                                                  
CONECT   25   24   17   26                                                  
CONECT   26   25   14    7                                                  
CONECT   27   16   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   15   30                                                  
CONECT   30   29                                                            
CONECT   31   28                                                            
CONECT   32    3   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36    3   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   88    0
END

COMPND    HMDB0260200
HETATM    1  C1  UNL     1       5.549  -1.181   1.072  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.279  -0.789   0.639  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.095   0.217  -0.333  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.097   0.757  -0.805  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.679   0.495  -0.663  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.474   1.447  -1.625  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.004   1.129  -2.845  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.103  -0.863  -1.090  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.782  -1.480   0.243  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.935  -0.543   1.205  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.960   0.746   0.613  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.786   1.560   1.612  1.00  0.00           C  
HETATM   13  N1  UNL     1       0.604   1.241   0.475  1.00  0.00           N  
HETATM   14  C9  UNL     1       0.175   2.516   0.537  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.864   3.701   0.666  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.156   4.895   0.692  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.220   4.916   0.590  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.939   3.740   0.458  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.203   2.582   0.437  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.645   1.290   0.303  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.880   0.674   0.162  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.016  -0.714   0.043  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.881  -1.486   0.065  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.598  -2.814  -0.045  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.370  -3.930  -0.201  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.775  -5.197  -0.287  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.412  -5.367  -0.218  1.00  0.00           C  
HETATM   28  C23 UNL     1       0.381  -4.232  -0.059  1.00  0.00           C  
HETATM   29  C24 UNL     1      -0.212  -2.994   0.024  1.00  0.00           C  
HETATM   30  N2  UNL     1       0.341  -1.792   0.175  1.00  0.00           N  
HETATM   31  C25 UNL     1      -0.644  -0.858   0.207  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.543   0.508   0.326  1.00  0.00           C  
HETATM   33  C27 UNL     1      -4.410  -1.047  -0.084  1.00  0.00           C  
HETATM   34  O5  UNL     1      -4.974  -2.134  -0.211  1.00  0.00           O  
HETATM   35  N3  UNL     1      -5.132   0.179  -0.040  1.00  0.00           N  
HETATM   36  C28 UNL     1      -6.588   0.322  -0.132  1.00  0.00           C  
HETATM   37  C29 UNL     1      -4.222   1.287   0.111  1.00  0.00           C  
HETATM   38  H1  UNL     1       5.482  -1.561   2.129  1.00  0.00           H  
HETATM   39  H2  UNL     1       6.248  -0.323   1.077  1.00  0.00           H  
HETATM   40  H3  UNL     1       5.989  -1.990   0.435  1.00  0.00           H  
HETATM   41  H4  UNL     1       2.531   0.179  -3.179  1.00  0.00           H  
HETATM   42  H5  UNL     1       2.689   1.877  -3.628  1.00  0.00           H  
HETATM   43  H6  UNL     1       4.092   1.122  -2.820  1.00  0.00           H  
HETATM   44  H7  UNL     1       1.214  -0.624  -1.704  1.00  0.00           H  
HETATM   45  H8  UNL     1       2.830  -1.431  -1.682  1.00  0.00           H  
HETATM   46  H9  UNL     1       2.359  -2.402   0.375  1.00  0.00           H  
HETATM   47  H10 UNL     1       3.559   2.156   1.120  1.00  0.00           H  
HETATM   48  H11 UNL     1       2.142   2.082   2.341  1.00  0.00           H  
HETATM   49  H12 UNL     1       3.394   0.858   2.285  1.00  0.00           H  
HETATM   50  H13 UNL     1       1.931   3.711   0.729  1.00  0.00           H  
HETATM   51  H14 UNL     1       0.716   5.838   0.796  1.00  0.00           H  
HETATM   52  H15 UNL     1      -1.790   5.838   0.608  1.00  0.00           H  
HETATM   53  H16 UNL     1      -3.013   3.721   0.376  1.00  0.00           H  
HETATM   54  H17 UNL     1      -3.430  -3.907  -0.265  1.00  0.00           H  
HETATM   55  H18 UNL     1      -2.412  -6.067  -0.411  1.00  0.00           H  
HETATM   56  H19 UNL     1       0.026  -6.353  -0.286  1.00  0.00           H  
HETATM   57  H20 UNL     1       1.455  -4.337  -0.002  1.00  0.00           H  
HETATM   58  H21 UNL     1      -6.975   0.894   0.747  1.00  0.00           H  
HETATM   59  H22 UNL     1      -6.801   0.821  -1.091  1.00  0.00           H  
HETATM   60  H23 UNL     1      -7.068  -0.682  -0.126  1.00  0.00           H  
HETATM   61  H24 UNL     1      -4.452   1.898   0.996  1.00  0.00           H  
HETATM   62  H25 UNL     1      -4.315   1.901  -0.832  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    8   11
CONECT    6    7
CONECT    7   41   42   43
CONECT    8    9   44   45
CONECT    9   10   30   46
CONECT   10   11
CONECT   11   12   13
CONECT   12   47   48   49
CONECT   13   14   32
CONECT   14   15   15   19
CONECT   15   16   50
CONECT   16   17   17   51
CONECT   17   18   52
CONECT   18   19   19   53
CONECT   19   20
CONECT   20   21   21   32
CONECT   21   22   37
CONECT   22   23   23   33
CONECT   23   24   31
CONECT   24   25   25   29
CONECT   25   26   54
CONECT   26   27   27   55
CONECT   27   28   56
CONECT   28   29   29   57
CONECT   29   30
CONECT   30   31
CONECT   31   32   32
CONECT   33   34   34   35
CONECT   35   36   37
CONECT   36   58   59   60
CONECT   37   61   62
END

HMDB0260200
     RDKit          3D
(9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epox...
 62 69  0  0  0  0  0  0  0  0999 V2000
    5.5488   -1.1809    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.7889    0.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    0.2171   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969    0.7569   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    0.4951   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    1.4471   -1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036    1.1292   -2.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027   -0.8632   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -1.4802    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -0.5430    1.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    0.7458    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    1.5602    1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    1.2408    0.4754 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    2.5161    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    3.7009    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    4.8953    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202    4.9164    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    3.7405    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    2.5819    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    1.2898    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801    0.6739    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -0.7142    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -1.4862    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977   -2.8144   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -3.9302   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -5.1974   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -5.3673   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -4.2325   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -2.9938    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411   -1.7917    0.1748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -0.8580    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    0.5075    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -1.0471   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9738   -2.1337   -0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319    0.1794   -0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881    0.3218   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    1.2868    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818   -1.5611    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478   -0.3234    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -1.9899    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    0.1793   -3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894    1.8769   -3.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923    1.1219   -2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -0.6235   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301   -1.4308   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587   -2.4018    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    2.1560    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    2.0821    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936    0.8583    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    3.7113    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162    5.8378    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903    5.8382    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    3.7211    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -3.9067   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -6.0674   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -6.3535   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -4.3372   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9753    0.8943    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8015    0.8213   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0676   -0.6821   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516    1.8982    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153    1.9009   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  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
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 22 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 11  5  1  0
 32 13  1  0
 30  9  1  0
 19 14  1  0
 32 20  1  0
 37 21  1  0
 31 23  1  0
 29 24  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 36 58  1  0
 36 59  1  0
 36 60  1  0
 37 61  1  0
 37 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 16-methoxy-4,15-dimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1,.0,.0,.0,.0,.0,]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid	Generator
(9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-KL]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylate, methyl ester	Generator
9-Methoxy-9-methoxycarbonyl-8-methyl-2,3,9,10-tetrahydro-8,11-epxoy-1H,8H,11H-2,7b-11a-triazadibenzo(a,g)cycloocta(cde)-trinden-1-one	MeSH

Chemical Formula

C₂₉H₂₅N₃O₅

Average Molecular Weight

495.535

Monoisotopic Molecular Weight

495.179420917

IUPAC Name

methyl 16-methoxy-4,15-dimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

Traditional Name

methyl 16-methoxy-4,15-dimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1(CC2OC1(C)N1C3=CC=CC=C3C3=C4CN(C)C(=O)C4=C4C5=CC=CC=C5N2C4=C13)OC

InChI Identifier

InChI=1S/C29H25N3O5/c1-28-29(36-4,27(34)35-3)13-20(37-28)31-18-11-7-5-9-15(18)22-23-17(14-30(2)26(23)33)21-16-10-6-8-12-19(16)32(28)25(21)24(22)31/h5-12,20H,13-14H2,1-4H3

InChI Key

QTYMDECKVKSGSM-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
Heteroaromatic compound
Methyl ester
Tetrahydrofuran
Tertiary carboxylic acid amide
Pyrrole
Carboxamide group
Carboxylic acid ester
Lactam
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organonitrogen compound
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	3.55	ALOGPS
logP	4.35	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.44	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	74.93 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	135.77 m³·mol⁻¹	ChemAxon
Polarizability	53.53 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	215.716	32859911
AllCCS	[M+H-H2O]+	213.644	32859911
AllCCS	[M+Na]+	218.156	32859911
AllCCS	[M+NH4]+	217.615	32859911
AllCCS	[M-H]-	222.066	32859911
AllCCS	[M+Na-2H]-	222.469	32859911
AllCCS	[M+HCOO]-	223.072	32859911
DeepCCS	[M-2H]-	246.274	30932474
DeepCCS	[M+Na]+	221.698	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester	COC(=O)C1(CC2OC1(C)N1C3=CC=CC=C3C3=C4CN(C)C(=O)C4=C4C5=CC=CC=C5N2C4=C13)OC	5038.2	Standard polar	33892256
(9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester	COC(=O)C1(CC2OC1(C)N1C3=CC=CC=C3C3=C4CN(C)C(=O)C4=C4C5=CC=CC=C5N2C4=C13)OC	3774.3	Standard non polar	33892256
(9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester	COC(=O)C1(CC2OC1(C)N1C3=CC=CC=C3C3=C4CN(C)C(=O)C4=C4C5=CC=CC=C5N2C4=C13)OC	4351.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-4203900000-53c8c9738cdaffe5aa54	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

3710

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3843

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 (9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester (HMDB0260200)

MOL for HMDB0260200 ((9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester)

3D MOL for HMDB0260200 ((9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester)

3D SDF for HMDB0260200 ((9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester)

3D-SDF for HMDB0260200 ((9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester)

PDB for HMDB0260200 ((9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester)

3D PDB for HMDB0260200 ((9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester)

SMILES for HMDB0260200 ((9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester)

INCHI for HMDB0260200 ((9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester)

Structure for HMDB0260200 ((9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester)

3D Structure for HMDB0260200 ((9S,10R,12R)-2,3,9,10,11,12-Hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra