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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:56:22 UTC

Update Date

2021-09-26 22:52:47 UTC

HMDB ID

HMDB0244807

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

Description

Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate, also known as 18-methoxycoronaridine or 18-MC compound, belongs to the class of organic compounds known as ibogan-type alkaloids. These are indole alkaloids with a structure based on the ibogamine skeleton or a derivative thereof. Ibogamine is a pentacyclic heterocyclic compound consisting of an indole fused to an azepane-containing tricyclic moiety ring. Iboga alkaloids arise from the cyclization of a secodine-type precursor through the formation of a 16,21 bond. Based on a literature review very few articles have been published on Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl (1s,17r)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-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

  Mrv1652309102123562D          

 27 31  0  0  0  0            999 V2000
   -3.1661   -0.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -0.5993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    1.1415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575   -0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   -1.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -0.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    0.1382    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  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
 15 23  1  0  0  0  0
 18 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0244807
     RDKit          3D
Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.01...
 55 59  0  0  0  0  0  0  0  0999 V2000
    6.0456    1.5119   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678    1.6732   -0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644    0.9949   -1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    1.0850   -1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    0.5270   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -0.9443   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.7403    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -1.7925   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721   -0.4815   -1.4214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -0.2096   -2.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    0.3767   -1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -0.2412   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -0.3054    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392   -0.9516    1.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555   -1.3130    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285   -1.9847    1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7881   -2.2265    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -1.7809   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -1.1056   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -0.8662   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    0.2076    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    1.3613    1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    1.7632    2.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    2.0809    2.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760    3.1863    3.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -0.9448    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334    0.5338   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3318    0.4269   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6185    2.0259    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375    1.8253   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    1.4802   -2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -0.0410   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    0.4805   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    2.1234   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536    1.0551    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741   -1.3527   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324   -1.0663    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -2.7553    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -2.2337   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -2.4618   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -1.1045   -2.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    0.5630   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288    0.1565   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    1.4791   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273   -1.1779    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5922   -2.3435    2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6275   -2.7609    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7744   -1.9727   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336   -0.7553   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.2653    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    4.1183    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    3.0654    3.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -1.5390    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866   -0.4344    2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    1.5203   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 21 26  1  0
 21 27  1  0
 27  5  1  0
 26  7  1  0
 27  9  1  0
 20 12  1  0
 20 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
M  END

  Mrv1652309102123562D          

 27 31  0  0  0  0            999 V2000
   -3.1661   -0.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -0.5993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    1.1415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575   -0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   -1.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -0.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    0.1382    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  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
 15 23  1  0  0  0  0
 18 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244807

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCC1CC2CN3CCC4=C(NC5=CC=CC=C45)C(C2)(C13)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3

> <INCHI_KEY>
DTJQBBHYRQYDEG-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O3

> <MOLECULAR_WEIGHT>
368.477

> <EXACT_MASS>
368.20999277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
41.376048052943986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
2.725316581

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.378598605340958

> <JCHEM_PKA_STRONGEST_BASIC>
8.393439315932621

> <JCHEM_POLAR_SURFACE_AREA>
54.56

> <JCHEM_REFRACTIVITY>
104.61840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244807
     RDKit          3D
Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.01...
 55 59  0  0  0  0  0  0  0  0999 V2000
    6.0456    1.5119   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678    1.6732   -0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644    0.9949   -1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    1.0850   -1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    0.5270   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -0.9443   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.7403    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -1.7925   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721   -0.4815   -1.4214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -0.2096   -2.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    0.3767   -1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -0.2412   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -0.3054    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392   -0.9516    1.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555   -1.3130    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285   -1.9847    1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7881   -2.2265    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -1.7809   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -1.1056   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -0.8662   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    0.2076    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    1.3613    1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    1.7632    2.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    2.0809    2.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760    3.1863    3.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -0.9448    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334    0.5338   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3318    0.4269   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6185    2.0259    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375    1.8253   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    1.4802   -2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -0.0410   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    0.4805   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    2.1234   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536    1.0551    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741   -1.3527   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324   -1.0663    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -2.7553    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -2.2337   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -2.4618   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -1.1045   -2.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    0.5630   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288    0.1565   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    1.4791   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273   -1.1779    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5922   -2.3435    2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6275   -2.7609    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7744   -1.9727   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336   -0.7553   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.2653    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    4.1183    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    3.0654    3.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -1.5390    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866   -0.4344    2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    1.5203   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 21 26  1  0
 21 27  1  0
 27  5  1  0
 26  7  1  0
 27  9  1  0
 20 12  1  0
 20 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.910  -0.506   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.416  -1.025   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.109  -0.091   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.540  -0.456   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.209   0.474   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.045   2.013   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.622   1.838   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.733   2.933   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.947   1.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.398   0.391   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.999  -1.119   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.483   0.342   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.142  -2.227   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.666  -1.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.370  -0.352   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.572   0.964   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.577   2.131   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.997   1.535   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.390   2.191   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.655   1.313   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.527  -0.222   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.134  -0.878   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.869   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.798  -0.638   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.923  -2.681   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.472  -1.374   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.984   0.258   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16   24                                             
CONECT   10    9    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   15   18                                                  
CONECT   24    9   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0244807
HETATM    1  C1  UNL     1       6.046   1.512  -0.619  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.668   1.673  -0.490  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.064   0.995  -1.517  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.560   1.085  -1.500  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.956   0.527  -0.243  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.366  -0.944  -0.155  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.149  -1.740   0.338  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.200  -1.792  -0.864  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.172  -0.482  -1.421  1.00  0.00           N  
HETATM   10  C8  UNL     1      -0.842  -0.210  -2.358  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.102   0.377  -1.768  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.440  -0.241  -0.483  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.628  -0.305   0.646  1.00  0.00           C  
HETATM   14  N2  UNL     1      -2.339  -0.952   1.568  1.00  0.00           N  
HETATM   15  C12 UNL     1      -3.556  -1.313   1.122  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.629  -1.985   1.689  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.788  -2.226   0.984  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.862  -1.781  -0.316  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.786  -1.106  -0.888  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.631  -0.866  -0.183  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.251   0.208   0.868  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.310   1.361   1.765  1.00  0.00           C  
HETATM   23  O2  UNL     1      -1.415   1.763   2.213  1.00  0.00           O  
HETATM   24  O3  UNL     1       0.805   2.081   2.180  1.00  0.00           O  
HETATM   25  C20 UNL     1       0.676   3.186   3.048  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.561  -0.945   1.472  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.433   0.534  -0.454  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.332   0.427  -0.569  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.619   2.026   0.158  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.338   1.825  -1.657  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.395   1.480  -2.473  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.418  -0.041  -1.543  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.196   0.480  -2.363  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.225   2.123  -1.701  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.254   1.055   0.661  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.674  -1.353  -1.116  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.132  -1.066   0.655  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.440  -2.755   0.611  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.762  -2.234  -0.622  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.712  -2.462  -1.602  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.044  -1.104  -2.962  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.456   0.563  -3.084  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.929   0.157  -2.501  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.050   1.479  -1.698  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.027  -1.178   2.551  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.592  -2.344   2.708  1.00  0.00           H  
HETATM   47  H20 UNL     1      -6.627  -2.761   1.451  1.00  0.00           H  
HETATM   48  H21 UNL     1      -6.774  -1.973  -0.866  1.00  0.00           H  
HETATM   49  H22 UNL     1      -4.834  -0.755  -1.898  1.00  0.00           H  
HETATM   50  H23 UNL     1      -0.388   3.265   3.413  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.888   4.118   2.513  1.00  0.00           H  
HETATM   52  H25 UNL     1       1.316   3.065   3.965  1.00  0.00           H  
HETATM   53  H26 UNL     1      -0.064  -1.539   2.136  1.00  0.00           H  
HETATM   54  H27 UNL     1       1.387  -0.434   2.046  1.00  0.00           H  
HETATM   55  H28 UNL     1       0.146   1.520  -0.845  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   27   35
CONECT    6    7   36   37
CONECT    7    8   26   38
CONECT    8    9   39   40
CONECT    9   10   27
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   13   20
CONECT   13   14   21
CONECT   14   15   45
CONECT   15   16   16   20
CONECT   16   17   46
CONECT   17   18   18   47
CONECT   18   19   48
CONECT   19   20   20   49
CONECT   21   22   26   27
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   50   51   52
CONECT   26   53   54
CONECT   27   55
END

HMDB0244807
     RDKit          3D
Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.01...
 55 59  0  0  0  0  0  0  0  0999 V2000
    6.0456    1.5119   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678    1.6732   -0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644    0.9949   -1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    1.0850   -1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    0.5270   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -0.9443   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.7403    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -1.7925   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721   -0.4815   -1.4214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -0.2096   -2.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    0.3767   -1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -0.2412   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -0.3054    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392   -0.9516    1.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555   -1.3130    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285   -1.9847    1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7881   -2.2265    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -1.7809   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -1.1056   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -0.8662   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    0.2076    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    1.3613    1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    1.7632    2.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    2.0809    2.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760    3.1863    3.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -0.9448    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334    0.5338   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3318    0.4269   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6185    2.0259    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375    1.8253   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    1.4802   -2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -0.0410   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    0.4805   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    2.1234   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536    1.0551    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741   -1.3527   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324   -1.0663    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -2.7553    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -2.2337   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -2.4618   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -1.1045   -2.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    0.5630   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288    0.1565   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    1.4791   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273   -1.1779    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5922   -2.3435    2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6275   -2.7609    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7744   -1.9727   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336   -0.7553   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.2653    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    4.1183    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    3.0654    3.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -1.5390    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866   -0.4344    2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    1.5203   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 21 26  1  0
 21 27  1  0
 27  5  1  0
 26  7  1  0
 27  9  1  0
 20 12  1  0
 20 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylic acid	Generator
18-Methoxycoronaridine	HMDB
18-MC Compound	HMDB

Chemical Formula

C₂₂H₂₈N₂O₃

Average Molecular Weight

368.477

Monoisotopic Molecular Weight

368.20999277

IUPAC Name

methyl 17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

Traditional Name

methyl 17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

CAS Registry Number

Not Available

SMILES

COCCC1CC2CN3CCC4=C(NC5=CC=CC=C45)C(C2)(C13)C(=O)OC

InChI Identifier

InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3

InChI Key

DTJQBBHYRQYDEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ibogan-type alkaloids. These are indole alkaloids with a structure based on the ibogamine skeleton or a derivative thereof. Ibogamine is a pentacyclic heterocyclic compound consisting of an indole fused to an azepane-containing tricyclic moiety ring. Iboga alkaloids arise from the cyclization of a secodine-type precursor through the formation of a 16,21 bond.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ibogan-type alkaloids

Sub Class

Not Available

Direct Parent

Ibogan-type alkaloids

Alternative Parents

Substituents

Ibogan skeleton
Catharanthine skeleton
Pyrroloazepine
3-alkylindole
Indole
Indole or derivatives
Piperidinecarboxylic acid
Azepine
Aralkylamine
Piperidine
Benzenoid
Pyrrole
Methyl ester
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Amine
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	3.57	ALOGPS
logP	2.73	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	16.38	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.56 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.62 m³·mol⁻¹	ChemAxon
Polarizability	41.38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	243.065	30932474
DeepCCS	[M+Na]+	219.355	30932474
AllCCS	[M+H]+	189.2	32859911
AllCCS	[M+H-H2O]+	186.5	32859911
AllCCS	[M+NH4]+	191.7	32859911
AllCCS	[M+Na]+	192.5	32859911
AllCCS	[M-H]-	195.8	32859911
AllCCS	[M+Na-2H]-	196.0	32859911
AllCCS	[M+HCOO]-	196.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate	COCCC1CC2CN3CCC4=C(NC5=CC=CC=C45)C(C2)(C13)C(=O)OC	3987.4	Standard polar	33892256
Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate	COCCC1CC2CN3CCC4=C(NC5=CC=CC=C45)C(C2)(C13)C(=O)OC	2729.3	Standard non polar	33892256
Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate	COCCC1CC2CN3CCC4=C(NC5=CC=CC=C45)C(C2)(C13)C(=O)OC	3059.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate,1TMS,isomer #1	COCCC1CC2CN3CCC4=C(N([Si](C)(C)C)C5=CC=CC=C45)C(C(=O)OC)(C2)C13	3011.3	Semi standard non polar	33892256
Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate,1TMS,isomer #1	COCCC1CC2CN3CCC4=C(N([Si](C)(C)C)C5=CC=CC=C45)C(C(=O)OC)(C2)C13	2855.9	Standard non polar	33892256
Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate,1TMS,isomer #1	COCCC1CC2CN3CCC4=C(N([Si](C)(C)C)C5=CC=CC=C45)C(C(=O)OC)(C2)C13	3862.4	Standard polar	33892256
Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate,1TBDMS,isomer #1	COCCC1CC2CN3CCC4=C(N([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)C(C(=O)OC)(C2)C13	3146.7	Semi standard non polar	33892256
Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate,1TBDMS,isomer #1	COCCC1CC2CN3CCC4=C(N([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)C(C(=O)OC)(C2)C13	3085.9	Standard non polar	33892256
Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate,1TBDMS,isomer #1	COCCC1CC2CN3CCC4=C(N([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)C(C(=O)OC)(C2)C13	3936.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000b-6019000000-f8f7de1082bc6ac801a6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-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 - Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate 10V, Positive-QTOF	splash10-014i-0009000000-a6a0266a80d1f529258d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate 20V, Positive-QTOF	splash10-014i-0009000000-556c5c575497e2a5136c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate 40V, Positive-QTOF	splash10-0006-0933000000-fe22a980172e19b56a11	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate 10V, Negative-QTOF	splash10-014i-0009000000-e2986237497897e0fe13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate 20V, Negative-QTOF	splash10-014i-0009000000-c5af075c0d725ded49a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate 40V, Negative-QTOF	splash10-07fr-0091000000-9a7b468c2da26460799f	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

19419196

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20642899

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 Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (HMDB0244807)

MOL for HMDB0244807 (Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D MOL for HMDB0244807 (Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D SDF for HMDB0244807 (Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D-SDF for HMDB0244807 (Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

PDB for HMDB0244807 (Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D PDB for HMDB0244807 (Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

SMILES for HMDB0244807 (Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

INCHI for HMDB0244807 (Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

Structure for HMDB0244807 (Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D Structure for HMDB0244807 (Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra