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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:41:59 UTC

Update Date

2021-09-26 23:04:22 UTC

HMDB ID

HMDB0252024

Secondary Accession Numbers

None

Metabolite Identification

Common Name

ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate

Description

ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate belongs to the class of organic compounds known as imidazo[1,5-a][1,4]benzodiazepines. Imidazo[1,5-a][1,4]benzodiazepines are compounds containing an imidazole ring and a 1,4-benzodiazepine ring system, both sharing one nitrogen atom. Based on a literature review very few articles have been published on ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate 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

  Mrv1652309112111422D          

 25 28  0  0  0  0            999 V2000
    6.4291    5.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486    4.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612    4.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2806    3.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875    2.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    3.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367    1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591    1.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476    0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    0.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876   -0.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    2.2877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    3.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    3.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -0.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  6 19  1  0  0  0  0
 16 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
 15 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0252024
     RDKit          3D
ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]hepta...
 44 47  0  0  0  0  0  0  0  0999 V2000
   -6.0334   -0.6545   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595   -0.2021    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -0.1180    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    0.6506   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    1.3744   -1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867    0.8420   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    1.7287   -1.9120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    1.7311   -1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.8743   -1.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    0.3168   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -0.6534    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -1.0917    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -1.8243    2.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -0.7228    3.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -0.3692    1.7003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    0.1199    1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    0.3885    2.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.3689    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    0.2412    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    0.4133   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241    0.2737   -0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7013    0.4151   -1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    0.7165   -2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    0.8522   -2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    0.6756   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274    0.2424   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291   -1.4589   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0597   -1.0196   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557   -0.9449    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437    0.7790    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313    2.3308   -2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801   -1.6482    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -1.8494    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -0.3010    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -1.9413    3.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -2.7172    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    0.1118    3.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -1.1920    3.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    0.0039    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3257   -0.1155   -2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6789   -0.0459   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532    1.4988   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    0.8483   -2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    1.0719   -2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  2  0
 10  6  2  0
 15 11  1  0
 25 18  1  0
 25  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END

  Mrv1652309112111422D          

 25 28  0  0  0  0            999 V2000
    6.4291    5.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486    4.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612    4.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2806    3.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875    2.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    3.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367    1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591    1.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476    0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    0.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876   -0.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    2.2877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    3.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    3.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -0.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  6 19  1  0  0  0  0
 16 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
 15 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252024

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=C2C3CCCN3C(=O)C3=C(C=CC(OC)=C3)N2C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3

> <INCHI_KEY>
YKYOQIXTECBVBB-UHFFFAOYSA-N

> <FORMULA>
C18H19N3O4

> <MOLECULAR_WEIGHT>
341.367

> <EXACT_MASS>
341.137556104

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.841660958503105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.5596596733333337

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2325922916878986

> <JCHEM_POLAR_SURFACE_AREA>
73.66000000000001

> <JCHEM_REFRACTIVITY>
101.38660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252024
     RDKit          3D
ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]hepta...
 44 47  0  0  0  0  0  0  0  0999 V2000
   -6.0334   -0.6545   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595   -0.2021    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -0.1180    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    0.6506   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    1.3744   -1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867    0.8420   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    1.7287   -1.9120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    1.7311   -1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.8743   -1.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    0.3168   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -0.6534    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -1.0917    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -1.8243    2.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -0.7228    3.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -0.3692    1.7003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    0.1199    1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    0.3885    2.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.3689    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    0.2412    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    0.4133   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241    0.2737   -0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7013    0.4151   -1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    0.7165   -2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    0.8522   -2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    0.6756   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274    0.2424   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291   -1.4589   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0597   -1.0196   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557   -0.9449    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437    0.7790    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313    2.3308   -2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801   -1.6482    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -1.8494    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -0.3010    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -1.9413    3.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -2.7172    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    0.1118    3.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -1.1920    3.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    0.0039    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3257   -0.1155   -2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6789   -0.0459   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532    1.4988   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    0.8483   -2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    1.0719   -2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  2  0
 10  6  2  0
 15 11  1  0
 25 18  1  0
 25  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      12.001   9.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.664   8.134   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.194   7.675   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.857   6.172   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.990   5.129   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.387   5.712   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.895   4.253   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.842   3.039   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.377   3.159   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.966   1.737   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.795   0.736   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.482   1.541   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       7.087   0.888   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.070  -0.651   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.708   1.572   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.382   3.077   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.355   4.270   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.896   5.740   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       7.152   6.631   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.915   3.548   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.775   2.513   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.101   1.008   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.567   0.537   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.960  -0.027   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.286  -1.532   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   19                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16    7   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18    6                                                       
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   15                                                       
CONECT   24   22   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0252024
HETATM    1  C1  UNL     1      -6.033  -0.655  -0.936  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.360  -0.202   0.356  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.973  -0.118   0.215  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.278   0.651  -0.637  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.091   1.374  -1.386  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.887   0.842  -0.897  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.468   1.729  -1.912  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.152   1.731  -1.986  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.304   0.874  -1.053  1.00  0.00           N  
HETATM   10  C6  UNL     1      -0.752   0.317  -0.369  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.583  -0.653   0.711  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.775  -1.092   1.456  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.102  -1.824   2.684  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.083  -0.723   3.020  1.00  0.00           C  
HETATM   15  N3  UNL     1       0.420  -0.369   1.700  1.00  0.00           N  
HETATM   16  C11 UNL     1       1.729   0.120   1.565  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.454   0.389   2.541  1.00  0.00           O  
HETATM   18  C12 UNL     1       2.395   0.369   0.260  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.741   0.241   0.274  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.465   0.413  -0.894  1.00  0.00           C  
HETATM   21  O4  UNL     1       5.824   0.274  -0.826  1.00  0.00           O  
HETATM   22  C15 UNL     1       6.701   0.415  -1.914  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.771   0.717  -2.062  1.00  0.00           C  
HETATM   24  C17 UNL     1       2.401   0.852  -2.102  1.00  0.00           C  
HETATM   25  C18 UNL     1       1.706   0.676  -0.917  1.00  0.00           C  
HETATM   26  H1  UNL     1      -6.127   0.242  -1.575  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.429  -1.459  -1.402  1.00  0.00           H  
HETATM   28  H3  UNL     1      -7.060  -1.020  -0.723  1.00  0.00           H  
HETATM   29  H4  UNL     1      -5.556  -0.945   1.179  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.744   0.779   0.680  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.431   2.331  -2.675  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.180  -1.648   0.238  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.331  -1.849   0.911  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.320  -0.301   1.984  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.820  -1.941   3.494  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.646  -2.717   2.294  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.578   0.112   3.531  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.724  -1.192   3.616  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.196   0.004   1.236  1.00  0.00           H  
HETATM   40  H15 UNL     1       6.326  -0.115  -2.813  1.00  0.00           H  
HETATM   41  H16 UNL     1       7.679  -0.046  -1.662  1.00  0.00           H  
HETATM   42  H17 UNL     1       6.853   1.499  -2.114  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.361   0.848  -2.976  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.847   1.072  -2.989  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   10   10
CONECT    7    8    8
CONECT    8    9   31
CONECT    9   10   25
CONECT   10   11
CONECT   11   12   15   32
CONECT   12   13   33   34
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   25
CONECT   19   20   39
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   40   41   42
CONECT   23   24   43
CONECT   24   25   25   44
END

HMDB0252024
     RDKit          3D
ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]hepta...
 44 47  0  0  0  0  0  0  0  0999 V2000
   -6.0334   -0.6545   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595   -0.2021    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -0.1180    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    0.6506   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    1.3744   -1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867    0.8420   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    1.7287   -1.9120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    1.7311   -1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.8743   -1.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    0.3168   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -0.6534    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -1.0917    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -1.8243    2.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -0.7228    3.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -0.3692    1.7003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    0.1199    1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    0.3885    2.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.3689    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    0.2412    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    0.4133   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241    0.2737   -0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7013    0.4151   -1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    0.7165   -2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    0.8522   -2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    0.6756   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274    0.2424   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291   -1.4589   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0597   -1.0196   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557   -0.9449    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437    0.7790    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313    2.3308   -2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801   -1.6482    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -1.8494    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -0.3010    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -1.9413    3.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -2.7172    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    0.1118    3.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -1.1920    3.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    0.0039    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3257   -0.1155   -2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6789   -0.0459   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532    1.4988   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    0.8483   -2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    1.0719   -2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  2  0
 10  6  2  0
 15 11  1  0
 25 18  1  0
 25  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylic acid	Generator
Ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0,.0,]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylic acid	HMDB

Chemical Formula

C₁₈H₁₉N₃O₄

Average Molecular Weight

341.367

Monoisotopic Molecular Weight

341.137556104

IUPAC Name

ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate

Traditional Name

ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C2C3CCCN3C(=O)C3=C(C=CC(OC)=C3)N2C=N1

InChI Identifier

InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3

InChI Key

YKYOQIXTECBVBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazo[1,5-a][1,4]benzodiazepines. Imidazo[1,5-a][1,4]benzodiazepines are compounds containing an imidazole ring and a 1,4-benzodiazepine ring system, both sharing one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

Imidazo[1,5-a][1,4]benzodiazepines

Alternative Parents

Substituents

Imidazo[1,5-a][1,4]benzodiazepine
Anisole
Para-diazepine
Alkyl aryl ether
Imidazole-4-carbonyl group
Benzenoid
N-substituted imidazole
Azole
Heteroaromatic compound
Vinylogous amide
Tertiary carboxylic acid amide
Pyrrolidine
Imidazole
Carboxamide group
Carboxylic acid ester
Lactam
Azacycle
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organopnictogen compound
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)

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	1.8	ALOGPS
logP	1.56	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	3.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	73.66 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.39 m³·mol⁻¹	ChemAxon
Polarizability	35.84 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.531	30932474
DeepCCS	[M-H]-	186.173	30932474
DeepCCS	[M-2H]-	220.435	30932474
DeepCCS	[M+Na]+	195.662	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate	CCOC(=O)C1=C2C3CCCN3C(=O)C3=C(C=CC(OC)=C3)N2C=N1	3950.5	Standard polar	33892256
ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate	CCOC(=O)C1=C2C3CCCN3C(=O)C3=C(C=CC(OC)=C3)N2C=N1	2856.3	Standard non polar	33892256
ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate	CCOC(=O)C1=C2C3CCCN3C(=O)C3=C(C=CC(OC)=C3)N2C=N1	3127.0	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 - ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00or-6293000000-13cc52bb4fe3cb2bb828	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate 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 - ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate 10V, Positive-QTOF	splash10-0006-0029000000-b5cba3f9aa6516015448	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate 20V, Positive-QTOF	splash10-0006-0029000000-91a5068be8b0e6900ccf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate 40V, Positive-QTOF	splash10-02mi-1092000000-9cba9f462005985dd207	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate 10V, Negative-QTOF	splash10-0006-0009000000-ce12fbb5fc06fb228d08	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate 20V, Negative-QTOF	splash10-0006-0079000000-eb0f2db0804234967787	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate 40V, Negative-QTOF	splash10-0il0-0091000000-02c03f8091b839978582	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

3413179

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4203080

PDB ID

Not Available

ChEBI ID

91920

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 ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate (HMDB0252024)

MOL for HMDB0252024 (ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate)

3D MOL for HMDB0252024 (ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate)

3D SDF for HMDB0252024 (ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate)

3D-SDF for HMDB0252024 (ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate)

PDB for HMDB0252024 (ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate)

3D PDB for HMDB0252024 (ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate)

SMILES for HMDB0252024 (ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate)

INCHI for HMDB0252024 (ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate)

Structure for HMDB0252024 (ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate)

3D Structure for HMDB0252024 (ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra