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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:30:19 UTC

Update Date

2021-09-26 23:01:57 UTC

HMDB ID

HMDB0250476

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Corynantheidine

Description

7729-23-9 belongs to the class of organic compounds known as corynanthean-type alkaloids. These are alkaloids with a structure based on the corynanthean nucleus, which is a tetracycle characterized by an indole fused to a quinolizidine. Additionally, the quinolizidine ring system is substituted to a 2-methylpropyl group and one ethyl group. Based on a literature review very few articles have been published on 7729-23-9. This compound has been identified in human blood as reported by (PMID: 31557052 ). Corynantheidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Corynantheidine 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

  Mrv0541 04121512122D          

 27 30  0  0  0  0            999 V2000
    0.6580   -3.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -2.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -3.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290   -3.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816   -4.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -3.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -3.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236   -2.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397   -1.9027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995   -3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662   -3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5721   -3.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -1.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -1.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894    0.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -2.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    0.1183    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  0  0  0  0
 20 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

HMDB0251300
     RDKit          3D
Dihydrocorynantheine
 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.8769   -3.8086    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -2.4088    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666   -1.7363    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -2.4982    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -1.8133    0.5339 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -2.4251   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.8772    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.3880    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    0.2572    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    1.5801    0.2368 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    1.7597   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    2.9270   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405    2.8152   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723    1.5734   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    0.4219   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    0.5284   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -0.4548    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593    0.2979    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -0.3562    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    0.4925    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    0.9468    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561    1.7585    1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    3.1558    1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    0.8522   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858    0.4370   -1.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321    1.6498   -0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    2.0149   -2.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -4.5340    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -3.9804   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -4.0436    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -2.4375    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -1.7952    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -1.6308   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -2.9532    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -3.3896   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -3.5113    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -2.3271   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491   -2.2134    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513   -2.2548   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    2.3192    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    3.8775   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    3.7214   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4002    1.5732   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539   -0.5356   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -0.3499    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087    1.3685    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    0.0216   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -0.3554    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    0.7192    2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593    3.5075    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719    3.7361    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264    3.3715    2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280    1.2628   -2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0064    2.9785   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880    2.1527   -2.9438 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 19  3  1  0
 17  5  1  0
 16  8  1  0
 16 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
M  END

  Mrv0541 04121512122D          

 27 30  0  0  0  0            999 V2000
    0.6580   -3.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -2.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -3.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290   -3.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816   -4.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -3.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -3.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236   -2.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397   -1.9027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995   -3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662   -3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5721   -3.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -1.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -1.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894    0.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -2.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    0.1183    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  0  0  0  0
 20 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>
HMDB0250476

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1CN2CCC3=C(NC4=CC=CC=C34)C2CC1C(=COC)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3

> <INCHI_KEY>
NMLUOJBSAYAYEM-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O3

> <MOLECULAR_WEIGHT>
368.477

> <EXACT_MASS>
368.20999277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.239991118579624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-{3-ethyl-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl}-3-methoxyprop-2-enoate

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
3.457264852333334

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.374713384214818

> <JCHEM_PKA_STRONGEST_BASIC>
7.572665188272274

> <JCHEM_POLAR_SURFACE_AREA>
54.56

> <JCHEM_REFRACTIVITY>
106.44999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{3-ethyl-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl}-3-methoxyprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251300
     RDKit          3D
Dihydrocorynantheine
 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.8769   -3.8086    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -2.4088    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666   -1.7363    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -2.4982    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -1.8133    0.5339 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -2.4251   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.8772    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.3880    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    0.2572    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    1.5801    0.2368 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    1.7597   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    2.9270   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405    2.8152   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723    1.5734   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    0.4219   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    0.5284   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -0.4548    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593    0.2979    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -0.3562    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    0.4925    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    0.9468    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561    1.7585    1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    3.1558    1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    0.8522   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858    0.4370   -1.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321    1.6498   -0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    2.0149   -2.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -4.5340    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -3.9804   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -4.0436    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -2.4375    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -1.7952    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -1.6308   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -2.9532    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -3.3896   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -3.5113    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -2.3271   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491   -2.2134    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513   -2.2548   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    2.3192    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    3.8775   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    3.7214   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4002    1.5732   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539   -0.5356   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -0.3499    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087    1.3685    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    0.0216   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -0.3554    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    0.7192    2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593    3.5075    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719    3.7361    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264    3.3715    2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280    1.2628   -2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0064    2.9785   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880    2.1527   -2.9438 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 19  3  1  0
 17  5  1  0
 16  8  1  0
 16 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
M  END

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       1.228  -6.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.921  -5.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.458  -5.017   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.303  -6.305   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.841  -6.217   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.686  -7.504   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.223  -7.416   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.916  -6.041   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.071  -4.753   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       9.034  -3.552   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      10.475  -4.097   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.843  -3.391   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.139  -4.223   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.066  -5.762   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.697  -6.467   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.401  -5.635   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.533  -4.841   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.688  -3.554   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.151  -3.642   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.306  -2.354   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.998  -0.979   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.153   0.309   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.846   1.684   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.768  -2.442   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.076  -3.818   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.923  -1.155   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.616   0.221   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    8   11                                                  
CONECT   17    9    5   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18    3   20                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   20   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0253177
HETATM    1  C1  UNL     1      -2.877   2.761   2.341  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.697   2.526   0.873  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.627   1.454   0.653  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.342   2.007   1.275  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.751   1.106   1.171  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.153   0.602   2.424  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.794  -0.761   2.379  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.469  -1.010   1.096  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.781  -0.602  -0.056  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.535  -0.911  -1.092  1.00  0.00           N  
HETATM   11  C9  UNL     1       3.664  -1.493  -0.664  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.785  -2.005  -1.318  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.833  -2.562  -0.621  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.813  -2.635   0.760  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.715  -2.135   1.432  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.666  -1.577   0.712  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.483   0.030   0.227  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.096   0.582  -1.042  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.478   1.197  -0.796  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.439   0.249  -1.386  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.389  -0.408  -0.790  1.00  0.00           C  
HETATM   22  O1  UNL     1      -3.748  -0.393   0.543  1.00  0.00           O  
HETATM   23  C20 UNL     1      -4.206  -1.591   1.138  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.290   0.030  -2.852  1.00  0.00           C  
HETATM   25  O2  UNL     1      -3.078  -0.762  -3.402  1.00  0.00           O  
HETATM   26  O3  UNL     1      -1.311   0.684  -3.570  1.00  0.00           O  
HETATM   27  C22 UNL     1      -1.262   0.394  -4.975  1.00  0.00           C  
HETATM   28  H1  UNL     1      -2.559   1.823   2.872  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.270   3.608   2.653  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.956   2.976   2.522  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.288   3.479   0.407  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.649   2.250   0.405  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.908   0.548   1.188  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.110   2.945   0.734  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.613   2.216   2.347  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.928   1.309   2.843  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.349   0.586   3.206  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.971  -1.503   2.570  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.515  -0.828   3.216  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.277  -0.724  -2.086  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.773  -1.934  -2.412  1.00  0.00           H  
HETATM   42  H15 UNL     1       6.663  -2.934  -1.209  1.00  0.00           H  
HETATM   43  H16 UNL     1       6.660  -3.080   1.257  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.662  -2.175   2.511  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.162  -0.699   0.741  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.224  -0.259  -1.742  1.00  0.00           H  
HETATM   47  H20 UNL     1       0.554   1.320  -1.522  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.477   2.167  -1.388  1.00  0.00           H  
HETATM   49  H22 UNL     1      -3.994  -1.073  -1.449  1.00  0.00           H  
HETATM   50  H23 UNL     1      -3.419  -2.373   1.076  1.00  0.00           H  
HETATM   51  H24 UNL     1      -5.117  -1.915   0.559  1.00  0.00           H  
HETATM   52  H25 UNL     1      -4.498  -1.384   2.194  1.00  0.00           H  
HETATM   53  H26 UNL     1      -0.996  -0.691  -5.045  1.00  0.00           H  
HETATM   54  H27 UNL     1      -2.248   0.580  -5.452  1.00  0.00           H  
HETATM   55  H28 UNL     1      -0.473   0.990  -5.456  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   19   33
CONECT    4    5   34   35
CONECT    5    6   17
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9    9   16
CONECT    9   10   17
CONECT   10   11   40
CONECT   11   12   12   16
CONECT   12   13   41
CONECT   13   14   14   42
CONECT   14   15   43
CONECT   15   16   16   44
CONECT   17   18   45
CONECT   18   19   46   47
CONECT   19   20   48
CONECT   20   21   21   24
CONECT   21   22   49
CONECT   22   23
CONECT   23   50   51   52
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   53   54   55
END

HMDB0251300
     RDKit          3D
Dihydrocorynantheine
 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.8769   -3.8086    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -2.4088    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666   -1.7363    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -2.4982    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -1.8133    0.5339 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -2.4251   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.8772    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.3880    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    0.2572    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    1.5801    0.2368 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    1.7597   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    2.9270   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405    2.8152   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723    1.5734   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    0.4219   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    0.5284   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -0.4548    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593    0.2979    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -0.3562    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    0.4925    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    0.9468    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561    1.7585    1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    3.1558    1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    0.8522   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858    0.4370   -1.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321    1.6498   -0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    2.0149   -2.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -4.5340    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -3.9804   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -4.0436    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -2.4375    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -1.7952    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -1.6308   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -2.9532    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -3.3896   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -3.5113    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -2.3271   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491   -2.2134    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513   -2.2548   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    2.3192    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    3.8775   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    3.7214   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4002    1.5732   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539   -0.5356   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -0.3499    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087    1.3685    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    0.0216   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -0.3554    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    0.7192    2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593    3.5075    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719    3.7361    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264    3.3715    2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280    1.2628   -2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0064    2.9785   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880    2.1527   -2.9438 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 19  3  1  0
 17  5  1  0
 16  8  1  0
 16 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 2-{5-ethyl-7,17-diazatetracyclo[8.7.0.0,.0,]heptadeca-1(10),11,13,15-tetraen-4-yl}-3-methoxyprop-2-enoic acid	Generator

Chemical Formula

C₂₂H₂₈N₂O₃

Average Molecular Weight

368.477

Monoisotopic Molecular Weight

368.20999277

IUPAC Name

methyl 2-{3-ethyl-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl}-3-methoxyprop-2-enoate

Traditional Name

methyl 2-{3-ethyl-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl}-3-methoxyprop-2-enoate

CAS Registry Number

Not Available

SMILES

CCC1CN2CCC3=C(NC4=CC=CC=C34)C2CC1C(=COC)C(=O)OC

InChI Identifier

InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3

InChI Key

NMLUOJBSAYAYEM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as corynanthean-type alkaloids. These are alkaloids with a structure based on the corynanthean nucleus, which is a tetracycle characterized by an indole fused to a quinolizidine. Additionally, the quinolizidine ring system is substituted to a 2-methylpropyl group and one ethyl group.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Corynanthean-type alkaloids

Sub Class

Not Available

Direct Parent

Corynanthean-type alkaloids

Alternative Parents

Substituents

Corynanthean skeleton
Beta-carboline
Pyridoindole
Quinolizine
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Piperidine
Benzenoid
Vinylogous ester
Pyrrole
Methyl ester
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
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	4.6	ALOGPS
logP	3.46	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	16.37	ChemAxon
pKa (Strongest Basic)	7.57	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	106.45 m³·mol⁻¹	ChemAxon
Polarizability	42.24 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-2H]-	226.653	30932474
DeepCCS	[M+Na]+	202.111	30932474
AllCCS	[M+H]+	190.2	32859911
AllCCS	[M+H-H2O]+	187.6	32859911
AllCCS	[M+NH4]+	192.6	32859911
AllCCS	[M+Na]+	193.3	32859911
AllCCS	[M-H]-	190.4	32859911
AllCCS	[M+Na-2H]-	190.6	32859911
AllCCS	[M+HCOO]-	190.9	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Corynantheidine,1TMS,isomer #1	CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)N([Si](C)(C)C)C1=CC=CC=C31	3082.5	Semi standard non polar	33892256
Corynantheidine,1TMS,isomer #1	CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)N([Si](C)(C)C)C1=CC=CC=C31	2897.9	Standard non polar	33892256
Corynantheidine,1TMS,isomer #1	CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)N([Si](C)(C)C)C1=CC=CC=C31	3825.3	Standard polar	33892256
Corynantheidine,1TBDMS,isomer #1	CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C31	3197.0	Semi standard non polar	33892256
Corynantheidine,1TBDMS,isomer #1	CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C31	3097.4	Standard non polar	33892256
Corynantheidine,1TBDMS,isomer #1	CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C31	3888.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Corynantheidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zgr-1339000000-811009fb2569025dd0c5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corynantheidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corynantheidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corynantheidine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynantheidine 6V, Positive-QTOF	splash10-014i-0219000000-78829359e5d3f96b2627	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corynantheidine 10V, Positive-QTOF	splash10-014i-0009000000-c7a220e34483dbc0b604	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corynantheidine 20V, Positive-QTOF	splash10-066r-0149000000-1cd62f04857fe16da86b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corynantheidine 40V, Positive-QTOF	splash10-0006-3910000000-e8530053111dd5fe8626	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corynantheidine 10V, Negative-QTOF	splash10-00kr-0009000000-5431df14c3ec63aba46d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corynantheidine 20V, Negative-QTOF	splash10-014i-0079000000-128982c8971a29bee005	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corynantheidine 40V, Negative-QTOF	splash10-0ldi-3293000000-83023c307527ad54d124	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

C00025175

Chemspider ID

368045

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

415704

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 Corynantheidine (HMDB0250476)

MOL for HMDB0250476 (Corynantheidine)

3D MOL for HMDB0250476 (Corynantheidine)

3D SDF for HMDB0250476 (Corynantheidine)

3D-SDF for HMDB0250476 (Corynantheidine)

PDB for HMDB0250476 (Corynantheidine)

3D PDB for HMDB0250476 (Corynantheidine)

SMILES for HMDB0250476 (Corynantheidine)

INCHI for HMDB0250476 (Corynantheidine)

Structure for HMDB0250476 (Corynantheidine)

3D Structure for HMDB0250476 (Corynantheidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra