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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:30:26 UTC

Update Date

2021-09-26 23:01:57 UTC

HMDB ID

HMDB0250478

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Corynanthine

Description

Corynanthine belongs to the class of organic compounds known as yohimbine alkaloids. These are alkaloids containing the pentacyclic yohimban skeleton. The Yohimbinoid alkaloids contain a carbocyclic ring E arising through C-17 to C-18 bond formation in a corynantheine precursor. Based on a literature review a significant number of articles have been published on Corynanthine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Corynanthine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Corynanthine 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


  Mrv1533004161506102D          

 26 30  0  0  0  0            999 V2000
    3.1037   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316   -1.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -2.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -3.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -2.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -4.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -4.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -4.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -5.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7131   -5.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -5.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   -5.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342   -4.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -4.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239   -3.5204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269   -3.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048   -3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4509   -3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5191   -4.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8411   -4.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950   -4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852   -4.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -3.9080    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 12 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
 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
 16 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
 10 26  1  0  0  0  0
M  END

HMDB0257113
     RDKit          3D
Rauwolscine
 52 56  0  0  0  0  0  0  0  0999 V2000
   -4.3822    3.6127   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573    2.3795    0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    1.5245   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    1.8384   -1.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818    0.2412    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0389   -0.5895    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419   -0.6131   -0.9151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060   -2.0147    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -2.5987   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -1.8661    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -2.4426   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622   -1.8586   -0.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -2.2053   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -1.8438    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -0.3630    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    0.2580    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    1.5723    0.5453 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    1.8110    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093    2.9383    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837    2.8449    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942    1.6107    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230    0.4681    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482    0.5948    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -0.5579    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    0.2671   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -0.4339   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429    3.4384   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    4.1920   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    4.1520    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620    0.4484    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898   -0.1264    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391   -0.5308   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -2.0842    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582   -2.5502    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -3.6857   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   -2.2778   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -1.9165    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -2.2291   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -3.5278   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -3.3081   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -1.7460   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -2.3460    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -2.2076   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    2.3387    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    3.9077    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167    3.7437    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711    1.4898    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   -0.5225    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921   -0.6279    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    1.1571    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    0.7067   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -0.4623   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  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  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 26  5  1  0
 26 10  1  0
 24 12  1  0
 23 15  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
M  END


  Mrv1533004161506102D          

 26 30  0  0  0  0            999 V2000
    3.1037   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316   -1.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -2.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -3.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -2.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -4.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -4.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -4.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -5.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7131   -5.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -5.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   -5.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342   -4.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -4.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239   -3.5204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269   -3.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048   -3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4509   -3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5191   -4.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8411   -4.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950   -4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852   -4.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -3.9080    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 12 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
 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
 16 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250478

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1C(O)CCC2CN3CCC4=C(NC5=CC=CC=C45)C3CC12

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3

> <INCHI_KEY>
BLGXFZZNTVWLAY-UHFFFAOYSA-N

> <FORMULA>
C21H26N2O3

> <MOLECULAR_WEIGHT>
354.45

> <EXACT_MASS>
354.194342705

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.02215820185691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 18-hydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.0986582599999997

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.3837458431447

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.676982075015136

> <JCHEM_PKA_STRONGEST_BASIC>
7.223998264441164

> <JCHEM_POLAR_SURFACE_AREA>
65.56

> <JCHEM_REFRACTIVITY>
99.63100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
yohimbine,α-

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257113
     RDKit          3D
Rauwolscine
 52 56  0  0  0  0  0  0  0  0999 V2000
   -4.3822    3.6127   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573    2.3795    0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    1.5245   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    1.8384   -1.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818    0.2412    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0389   -0.5895    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419   -0.6131   -0.9151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060   -2.0147    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -2.5987   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -1.8661    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -2.4426   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622   -1.8586   -0.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -2.2053   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -1.8438    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -0.3630    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    0.2580    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    1.5723    0.5453 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    1.8110    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093    2.9383    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837    2.8449    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942    1.6107    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230    0.4681    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482    0.5948    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -0.5579    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    0.2671   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -0.4339   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429    3.4384   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    4.1920   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    4.1520    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620    0.4484    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898   -0.1264    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391   -0.5308   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -2.0842    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582   -2.5502    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -3.6857   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   -2.2778   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -1.9165    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -2.2291   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -3.5278   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -3.3081   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -1.7460   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -2.3460    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -2.2076   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    2.3387    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    3.9077    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167    3.7437    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711    1.4898    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   -0.5225    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921   -0.6279    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    1.1571    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    0.7067   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -0.4623   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  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  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 26  5  1  0
 26 10  1  0
 24 12  1  0
 23 15  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       5.794  -2.054   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.286  -3.507   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.291  -4.674   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.804  -4.387   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.783  -6.128   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.270  -6.415   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.265  -5.248   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.762  -7.869   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.767  -9.036   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.280  -8.749   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.285  -9.916   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.798  -9.629   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.803 -10.795   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.316 -10.508   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.824  -9.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.819  -7.888   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      11.618  -6.571   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      13.117  -6.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.382  -6.047   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.775  -6.704   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.902  -8.239   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.637  -9.117   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.244  -8.459   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.306  -8.175   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.301  -7.008   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.788  -7.295   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17   24                                                  
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   16   12   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25    5   10                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0257113
HETATM    1  C1  UNL     1      -4.382   3.613  -0.410  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.057   2.380   0.200  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.095   1.524  -0.275  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.459   1.838  -1.308  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.782   0.241   0.389  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.039  -0.589   0.389  1.00  0.00           C  
HETATM    7  O3  UNL     1      -4.542  -0.613  -0.915  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.806  -2.015   0.807  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.790  -2.599  -0.175  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.500  -1.866   0.095  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.327  -2.443  -0.630  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.862  -1.859  -0.053  1.00  0.00           N  
HETATM   13  C9  UNL     1       2.063  -2.205  -0.713  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.215  -1.844   0.237  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.154  -0.363   0.355  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.936   0.258   0.456  1.00  0.00           C  
HETATM   17  N2  UNL     1       2.189   1.572   0.545  1.00  0.00           N  
HETATM   18  C13 UNL     1       3.511   1.811   0.505  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.309   2.938   0.555  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.684   2.845   0.486  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.294   1.611   0.365  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.523   0.468   0.313  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.148   0.595   0.383  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.706  -0.558   0.451  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.368   0.267  -0.208  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.672  -0.434  -0.343  1.00  0.00           C  
HETATM   27  H1  UNL     1      -4.943   3.438  -1.368  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.475   4.192  -0.631  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.075   4.152   0.265  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.462   0.448   1.432  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.790  -0.126   1.030  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.539  -0.531  -0.919  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.333  -2.084   1.807  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.758  -2.550   0.733  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.701  -3.686  -0.085  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.140  -2.278  -1.185  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.284  -1.916   1.187  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.334  -2.229  -1.721  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.295  -3.528  -0.476  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.108  -3.308  -0.821  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.218  -1.746  -1.705  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.040  -2.346   1.192  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.153  -2.208  -0.200  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.473   2.339   0.636  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.821   3.908   0.650  1.00  0.00           H  
HETATM   46  H20 UNL     1       6.317   3.744   0.527  1.00  0.00           H  
HETATM   47  H21 UNL     1       7.371   1.490   0.308  1.00  0.00           H  
HETATM   48  H22 UNL     1       5.942  -0.523   0.218  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.392  -0.628   1.538  1.00  0.00           H  
HETATM   50  H24 UNL     1      -0.533   1.157   0.468  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.007   0.707  -1.165  1.00  0.00           H  
HETATM   52  H26 UNL     1      -1.943  -0.462  -1.435  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   26   30
CONECT    6    7    8   31
CONECT    7   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   26   37
CONECT   11   12   38   39
CONECT   12   13   24
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   16   23
CONECT   16   17   24
CONECT   17   18   44
CONECT   18   19   19   23
CONECT   19   20   45
CONECT   20   21   21   46
CONECT   21   22   47
CONECT   22   23   23   48
CONECT   24   25   49
CONECT   25   26   50   51
CONECT   26   52
END

HMDB0257113
     RDKit          3D
Rauwolscine
 52 56  0  0  0  0  0  0  0  0999 V2000
   -4.3822    3.6127   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573    2.3795    0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    1.5245   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    1.8384   -1.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818    0.2412    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0389   -0.5895    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419   -0.6131   -0.9151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060   -2.0147    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -2.5987   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -1.8661    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -2.4426   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622   -1.8586   -0.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -2.2053   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -1.8438    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -0.3630    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    0.2580    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    1.5723    0.5453 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    1.8110    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093    2.9383    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837    2.8449    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942    1.6107    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230    0.4681    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482    0.5948    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -0.5579    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    0.2671   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -0.4339   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429    3.4384   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    4.1920   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    4.1520    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620    0.4484    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898   -0.1264    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391   -0.5308   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -2.0842    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582   -2.5502    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -3.6857   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   -2.2778   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -1.9165    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -2.2291   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -3.5278   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -3.3081   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -1.7460   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -2.3460    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -2.2076   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    2.3387    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    3.9077    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167    3.7437    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711    1.4898    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   -0.5225    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921   -0.6279    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    1.1571    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    0.7067   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -0.4623   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  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  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 26  5  1  0
 26 10  1  0
 24 12  1  0
 23 15  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 17-hydroxy-20xi-yohimban-16-carboxylic acid	HMDB
Methyl 18-hydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylic acid	HMDB

Chemical Formula

C₂₁H₂₆N₂O₃

Average Molecular Weight

354.45

Monoisotopic Molecular Weight

354.194342705

IUPAC Name

methyl 18-hydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate

Traditional Name

yohimbine,α-

CAS Registry Number

Not Available

SMILES

COC(=O)C1C(O)CCC2CN3CCC4=C(NC5=CC=CC=C45)C3CC12

InChI Identifier

InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3

InChI Key

BLGXFZZNTVWLAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as yohimbine alkaloids. These are alkaloids containing the pentacyclic yohimban skeleton. The Yohimbinoid alkaloids contain a carbocyclic ring E arising through C-17 to C-18 bond formation in a corynantheine precursor.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Yohimbine alkaloids

Sub Class

Not Available

Direct Parent

Yohimbine alkaloids

Alternative Parents

Substituents

Yohimbine
Corynanthean skeleton
Yohimbine alkaloid
Beta-carboline
Pyridoindole
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Beta-hydroxy acid
Hydroxy acid
Benzenoid
Piperidine
Heteroaromatic compound
Methyl ester
Cyclic alcohol
Pyrrole
Amino acid or derivatives
Tertiary aliphatic amine
Carboxylic acid ester
Tertiary amine
Secondary alcohol
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Amine
Carbonyl group
Organic oxygen compound
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heteropentacyclic compound (CHEBI:48565 )
methyl ester (CHEBI:48565 )
yohimban alkaloid (CHEBI:48565 )

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	2.36	ALOGPS
logP	2.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.68	ChemAxon
pKa (Strongest Basic)	7.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.56 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.63 m³·mol⁻¹	ChemAxon
Polarizability	40.02 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]-	221.664	30932474
DeepCCS	[M+Na]+	196.891	30932474
AllCCS	[M+H]+	186.1	32859911
AllCCS	[M+H-H2O]+	183.4	32859911
AllCCS	[M+NH4]+	188.5	32859911
AllCCS	[M+Na]+	189.2	32859911
AllCCS	[M-H]-	185.4	32859911
AllCCS	[M+Na-2H]-	185.2	32859911
AllCCS	[M+HCOO]-	185.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Corynanthine,1TMS,isomer #1	COC(=O)C1C(O[Si](C)(C)C)CCC2CN3CCC4=C([NH]C5=CC=CC=C45)C3CC21	3300.2	Semi standard non polar	33892256
Corynanthine,1TMS,isomer #1	COC(=O)C1C(O[Si](C)(C)C)CCC2CN3CCC4=C([NH]C5=CC=CC=C45)C3CC21	3163.8	Standard non polar	33892256
Corynanthine,1TMS,isomer #1	COC(=O)C1C(O[Si](C)(C)C)CCC2CN3CCC4=C([NH]C5=CC=CC=C45)C3CC21	4199.8	Standard polar	33892256
Corynanthine,1TMS,isomer #2	COC(=O)C1C(O)CCC2CN3CCC4=C(C3CC21)N([Si](C)(C)C)C1=CC=CC=C41	3270.1	Semi standard non polar	33892256
Corynanthine,1TMS,isomer #2	COC(=O)C1C(O)CCC2CN3CCC4=C(C3CC21)N([Si](C)(C)C)C1=CC=CC=C41	3110.8	Standard non polar	33892256
Corynanthine,1TMS,isomer #2	COC(=O)C1C(O)CCC2CN3CCC4=C(C3CC21)N([Si](C)(C)C)C1=CC=CC=C41	4213.6	Standard polar	33892256
Corynanthine,2TMS,isomer #1	COC(=O)C1C(O[Si](C)(C)C)CCC2CN3CCC4=C(C3CC21)N([Si](C)(C)C)C1=CC=CC=C41	3189.4	Semi standard non polar	33892256
Corynanthine,2TMS,isomer #1	COC(=O)C1C(O[Si](C)(C)C)CCC2CN3CCC4=C(C3CC21)N([Si](C)(C)C)C1=CC=CC=C41	3076.9	Standard non polar	33892256
Corynanthine,2TMS,isomer #1	COC(=O)C1C(O[Si](C)(C)C)CCC2CN3CCC4=C(C3CC21)N([Si](C)(C)C)C1=CC=CC=C41	3928.5	Standard polar	33892256
Corynanthine,1TBDMS,isomer #1	COC(=O)C1C(O[Si](C)(C)C(C)(C)C)CCC2CN3CCC4=C([NH]C5=CC=CC=C45)C3CC21	3514.7	Semi standard non polar	33892256
Corynanthine,1TBDMS,isomer #1	COC(=O)C1C(O[Si](C)(C)C(C)(C)C)CCC2CN3CCC4=C([NH]C5=CC=CC=C45)C3CC21	3443.4	Standard non polar	33892256
Corynanthine,1TBDMS,isomer #1	COC(=O)C1C(O[Si](C)(C)C(C)(C)C)CCC2CN3CCC4=C([NH]C5=CC=CC=C45)C3CC21	4310.1	Standard polar	33892256
Corynanthine,1TBDMS,isomer #2	COC(=O)C1C(O)CCC2CN3CCC4=C(C3CC21)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C41	3438.3	Semi standard non polar	33892256
Corynanthine,1TBDMS,isomer #2	COC(=O)C1C(O)CCC2CN3CCC4=C(C3CC21)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C41	3378.6	Standard non polar	33892256
Corynanthine,1TBDMS,isomer #2	COC(=O)C1C(O)CCC2CN3CCC4=C(C3CC21)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C41	4283.6	Standard polar	33892256
Corynanthine,2TBDMS,isomer #1	COC(=O)C1C(O[Si](C)(C)C(C)(C)C)CCC2CN3CCC4=C(C3CC21)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C41	3539.4	Semi standard non polar	33892256
Corynanthine,2TBDMS,isomer #1	COC(=O)C1C(O[Si](C)(C)C(C)(C)C)CCC2CN3CCC4=C(C3CC21)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C41	3547.7	Standard non polar	33892256
Corynanthine,2TBDMS,isomer #1	COC(=O)C1C(O[Si](C)(C)C(C)(C)C)CCC2CN3CCC4=C(C3CC21)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C41	4038.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Corynanthine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fe0-0395000000-62795c76a40f059b2c57	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corynanthine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corynanthine 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 - Corynanthine 6V, Negative-QTOF	splash10-0udi-0219000000-c86d565cf5e76f380deb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 10V, Negative-QTOF	splash10-0f79-3559000000-06e044008aba254140ca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 40V, Negative-QTOF	splash10-0gb9-4974000000-8c8ba4452a725fcc066f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 20V, Negative-QTOF	splash10-0udr-2449000000-d4fe861f462f4669f777	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 20V, Positive-QTOF	splash10-0a4l-0439000000-b15964dac93d03b9813d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 6V, Positive-QTOF	splash10-0006-0900000000-790bac166bfd28d27aa4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 6V, Positive-QTOF	splash10-0udi-0009000000-f8cde7d126404cb99364	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 6V, Positive-QTOF	splash10-0udi-0219000000-2bf7a00416b7a5f1b945	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 6V, Positive-QTOF	splash10-0a4i-0009000000-202cca07840a37e3e6ae	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 6V, Positive-QTOF	splash10-0udi-0009000000-a41c593a2a0e69dc4d2b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 6V, Positive-QTOF	splash10-05mo-0900000000-df31c6c09ba61acb4e83	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 6V, Positive-QTOF	splash10-0006-0792000000-2c4b2bbf7a714f3c81c5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 6V, Positive-QTOF	splash10-0006-0900000000-14065cc8597a53ff8bfa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 40V, Positive-QTOF	splash10-0006-0900000000-b1b8a4885dbe113e0e7c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 10V, Positive-QTOF	splash10-0a4i-0009000000-5d8008f60af01e81e999	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 6V, Positive-QTOF	splash10-0fr6-0592000000-f54c9fd70d20762ad084	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 6V, Positive-QTOF	splash10-0udi-0119000000-6f9dd75ed0cd9b04c992	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 6V, Positive-QTOF	splash10-0006-0900000000-26c5a0894235b9357919	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 6V, Positive-QTOF	splash10-00kf-0592000000-5b31d94f553548d1fdd7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 6V, Positive-QTOF	splash10-014i-0910000000-505926042aef796878fc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 6V, Positive-QTOF	splash10-0536-0920000000-b8203bbd4b7bbc893178	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 6V, Positive-QTOF	splash10-0a4i-0319000000-dd46efaa17e2daf05035	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 6V, Positive-QTOF	splash10-0udi-0009000000-7406169d38ab4b8397af	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 6V, Positive-QTOF	splash10-0006-0893000000-debca4b6c35a1b0de7fc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corynanthine 6V, Positive-QTOF	splash10-0a4i-0419000000-1c594151c7234fcf9016	2021-09-20	HMDB team, MONA	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

2763

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Corynanthine

METLIN ID

Not Available

PubChem Compound

2866

PDB ID

Not Available

ChEBI ID

48565

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 Corynanthine (HMDB0250478)

MOL for HMDB0250478 (Corynanthine)

3D MOL for HMDB0250478 (Corynanthine)

3D SDF for HMDB0250478 (Corynanthine)

3D-SDF for HMDB0250478 (Corynanthine)

PDB for HMDB0250478 (Corynanthine)

3D PDB for HMDB0250478 (Corynanthine)

SMILES for HMDB0250478 (Corynanthine)

INCHI for HMDB0250478 (Corynanthine)

Structure for HMDB0250478 (Corynanthine)

3D Structure for HMDB0250478 (Corynanthine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra