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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:31:21 UTC

Update Date

2021-09-26 23:07:07 UTC

HMDB ID

HMDB0253707

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isovincamine

Description

methyl 15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate belongs to the class of organic compounds known as eburnan-type alkaloids. These are alkaloids with a structure based on the eburnan skeleton, that arises from rearrangement of the aspidospermidine ring system, involving migration of C-21 from C-7 to C-2, fission of the 2,16-bond, and attachment of C-16 to N-1. Based on a literature review very few articles have been published on methyl 15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isovincamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isovincamine 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

  Mrv1533004181500252D          

 26 30  0  0  0  0            999 V2000
   -0.7420   -2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527   -0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -0.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231   -1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623   -0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -2.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053   -2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324   -2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -3.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -3.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970   -4.2893    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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  3 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0259810
     RDKit          3D
vincamine
 52 56  0  0  0  0  0  0  0  0999 V2000
   -2.1644    1.8712    2.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    0.7133    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    1.0473    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060    1.5944   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393    0.5726   -1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -0.7851   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -1.1853   -0.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.5650   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740   -3.0523   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135   -2.0396    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -0.7294   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    0.0633    0.2957 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.7309    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -0.4987    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800   -1.5168    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -2.8244    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -3.0969    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -2.0652    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.4787    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    2.0045    1.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517    1.9935   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149    2.7413   -0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101    1.6499   -2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    2.1235   -3.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600    2.0033   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -0.2931   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    1.5045    3.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776    2.7321    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179    2.1836    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709   -0.0822    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    0.2965    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459    2.3073   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190    2.2479    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118    0.5265   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057    0.9455   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -0.9499    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749   -1.5202   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796   -3.0007    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -3.0390   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -3.5073   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -3.9147    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    0.5291    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -1.2767    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184   -3.6512    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383   -4.1033    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    1.2937    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    1.5039   -3.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    2.1052   -4.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    3.1869   -2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    2.8865    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    2.4220   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -0.0996   -1.7522 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 19 25  1  0
 11 26  1  0
 25  3  1  0
 26  3  1  0
 26  7  1  0
 18 10  1  0
 18 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
M  END

  Mrv1533004181500252D          

 26 30  0  0  0  0            999 V2000
   -0.7420   -2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527   -0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -0.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231   -1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623   -0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -2.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053   -2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324   -2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -3.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -3.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970   -4.2893    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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  3 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253707

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC12CCCN3CCC4=C(C13)N(C1=CC=CC=C41)C(O)(C2)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3

> <INCHI_KEY>
RXPRRQLKFXBCSJ-UHFFFAOYSA-N

> <FORMULA>
C21H26N2O3

> <MOLECULAR_WEIGHT>
354.45

> <EXACT_MASS>
354.194342705

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.648690179558166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
3.3907502936666667

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.520702993749815

> <JCHEM_PKA_STRONGEST_BASIC>
6.699323210636184

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
99.57409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinca

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259810
     RDKit          3D
vincamine
 52 56  0  0  0  0  0  0  0  0999 V2000
   -2.1644    1.8712    2.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    0.7133    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    1.0473    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060    1.5944   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393    0.5726   -1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -0.7851   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -1.1853   -0.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.5650   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740   -3.0523   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135   -2.0396    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -0.7294   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    0.0633    0.2957 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.7309    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -0.4987    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800   -1.5168    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -2.8244    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -3.0969    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -2.0652    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.4787    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    2.0045    1.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517    1.9935   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149    2.7413   -0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101    1.6499   -2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    2.1235   -3.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600    2.0033   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -0.2931   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    1.5045    3.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776    2.7321    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179    2.1836    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709   -0.0822    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    0.2965    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459    2.3073   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190    2.2479    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118    0.5265   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057    0.9455   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -0.9499    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749   -1.5202   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796   -3.0007    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -3.0390   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -3.5073   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -3.9147    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    0.5291    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -1.2767    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184   -3.6512    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383   -4.1033    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    1.2937    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    1.5039   -3.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    2.1052   -4.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    3.1869   -2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    2.8865    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    2.4220   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -0.0996   -1.7522 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 19 25  1  0
 11 26  1  0
 25  3  1  0
 26  3  1  0
 26  7  1  0
 18 10  1  0
 18 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
M  END

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -1.385  -4.291   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.152  -4.203   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.845  -2.827   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.693  -2.916   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.537  -1.628   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.845  -0.253   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.693  -0.164   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.385   1.211   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.923   1.299   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.767   0.012   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.075  -1.364   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.537  -1.452   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.920  -2.651   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.406  -2.246   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.701  -3.078   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.070  -2.373   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.143  -0.834   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.847  -0.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.479  -0.707   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.227  -4.027   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.702  -4.470   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.690  -4.115   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.047  -5.556   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.632  -6.165   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.281  -6.477   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.101  -8.007   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12   22                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    3    7                                                  
CONECT   13   11   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   10   14                                                  
CONECT   20   13   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20    3                                                       
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0253707
HETATM    1  C1  UNL     1       2.867   1.268  -1.880  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.545   1.650  -1.300  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.334   1.103   0.132  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.494   1.701   0.911  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.509   0.758   1.407  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.414  -0.662   0.977  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.017  -1.080   1.063  1.00  0.00           N  
HETATM    8  C7  UNL     1       1.898  -2.510   0.942  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.006  -2.987  -0.183  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.257  -2.206  -0.085  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.075  -0.848   0.063  1.00  0.00           C  
HETATM   12  N2  UNL     1      -1.204  -0.211   0.174  1.00  0.00           N  
HETATM   13  C11 UNL     1      -2.167  -1.139   0.097  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.543  -1.079   0.147  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.291  -2.234   0.037  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.708  -3.476  -0.124  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.333  -3.560  -0.176  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.606  -2.402  -0.065  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.231   1.241   0.377  1.00  0.00           C  
HETATM   20  O1  UNL     1      -1.923   1.387   1.635  1.00  0.00           O  
HETATM   21  C18 UNL     1      -2.051   1.955  -0.600  1.00  0.00           C  
HETATM   22  O2  UNL     1      -1.835   2.056  -1.833  1.00  0.00           O  
HETATM   23  O3  UNL     1      -3.220   2.622  -0.178  1.00  0.00           O  
HETATM   24  C19 UNL     1      -4.045   3.326  -1.086  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.102   1.803   0.631  1.00  0.00           C  
HETATM   26  C21 UNL     1       1.307  -0.355   0.052  1.00  0.00           C  
HETATM   27  H1  UNL     1       3.700   1.319  -1.144  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.867   0.235  -2.278  1.00  0.00           H  
HETATM   29  H3  UNL     1       3.111   1.918  -2.777  1.00  0.00           H  
HETATM   30  H4  UNL     1       0.716   1.301  -1.949  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.491   2.751  -1.220  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.073   2.274   1.793  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.006   2.529   0.336  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.545   1.098   1.079  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.586   0.857   2.529  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.724  -0.780  -0.058  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.043  -1.260   1.685  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.909  -2.920   0.759  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.547  -2.905   1.914  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.769  -4.052   0.015  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.522  -2.886  -1.134  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.014  -0.111   0.273  1.00  0.00           H  
HETATM   43  H17 UNL     1      -5.388  -2.213   0.074  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.327  -4.384  -0.209  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.809  -4.499  -0.300  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.449   0.857   2.319  1.00  0.00           H  
HETATM   47  H21 UNL     1      -5.089   3.228  -0.720  1.00  0.00           H  
HETATM   48  H22 UNL     1      -3.768   4.407  -0.977  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.911   2.975  -2.125  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.299   2.006   1.732  1.00  0.00           H  
HETATM   51  H25 UNL     1       0.116   2.842   0.182  1.00  0.00           H  
HETATM   52  H26 UNL     1       1.730  -0.708  -0.936  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   25   26
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   26
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   11   18
CONECT   11   12   26
CONECT   12   13   19
CONECT   13   14   14   18
CONECT   14   15   42
CONECT   15   16   16   43
CONECT   16   17   44
CONECT   17   18   18   45
CONECT   19   20   21   25
CONECT   20   46
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   47   48   49
CONECT   25   50   51
CONECT   26   52
END

HMDB0259810
     RDKit          3D
vincamine
 52 56  0  0  0  0  0  0  0  0999 V2000
   -2.1644    1.8712    2.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    0.7133    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    1.0473    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060    1.5944   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393    0.5726   -1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -0.7851   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -1.1853   -0.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.5650   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740   -3.0523   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135   -2.0396    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -0.7294   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    0.0633    0.2957 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.7309    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -0.4987    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800   -1.5168    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -2.8244    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -3.0969    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -2.0652    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.4787    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    2.0045    1.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517    1.9935   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149    2.7413   -0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101    1.6499   -2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    2.1235   -3.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600    2.0033   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -0.2931   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    1.5045    3.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776    2.7321    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179    2.1836    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709   -0.0822    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    0.2965    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459    2.3073   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190    2.2479    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118    0.5265   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057    0.9455   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -0.9499    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749   -1.5202   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796   -3.0007    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -3.0390   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -3.5073   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -3.9147    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    0.5291    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -1.2767    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184   -3.6512    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383   -4.1033    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    1.2937    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    1.5039   -3.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    2.1052   -4.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    3.1869   -2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    2.8865    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    2.4220   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -0.0996   -1.7522 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 19 25  1  0
 11 26  1  0
 25  3  1  0
 26  3  1  0
 26  7  1  0
 18 10  1  0
 18 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  0
 24 47  1  0
 24 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 15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.0,.0,.0,]nonadeca-2,4,6,8(18)-tetraene-17-carboxylic acid	Generator
Devincan	MeSH
Vincamine	MeSH
Vincapront	MeSH
Vincimax	MeSH
Cerebroxine	MeSH
Pervincamine	MeSH
Methyl 15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraene-17-carboxylic acid	Generator

Chemical Formula

C₂₁H₂₆N₂O₃

Average Molecular Weight

354.45

Monoisotopic Molecular Weight

354.194342705

IUPAC Name

methyl 15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate

Traditional Name

vinca

CAS Registry Number

Not Available

SMILES

CCC12CCCN3CCC4=C(C13)N(C1=CC=CC=C41)C(O)(C2)C(=O)OC

InChI Identifier

InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3

InChI Key

RXPRRQLKFXBCSJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eburnan-type alkaloids. These are alkaloids with a structure based on the eburnan skeleton, that arises from rearrangement of the aspidospermidine ring system, involving migration of C-21 from C-7 to C-2, fission of the 2,16-bond, and attachment of C-16 to N-1.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Eburnan-type alkaloids

Sub Class

Not Available

Direct Parent

Eburnan-type alkaloids

Alternative Parents

Substituents

Eburna alkaloid
Indolo[3,2-1de][1,5]naphthyridine
Beta-carboline
Pyridoindole
Diazanaphthalene
Alpha-amino acid or derivatives
Naphthyridine
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Piperidine
Benzenoid
Heteroaromatic compound
Methyl ester
Pyrrole
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Alkanolamine
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Amine
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	2.62	ALOGPS
logP	3.39	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	10.52	ChemAxon
pKa (Strongest Basic)	6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.7 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.57 m³·mol⁻¹	ChemAxon
Polarizability	39.65 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]-	228.049	30932474
DeepCCS	[M+Na]+	204.339	30932474
AllCCS	[M+H]+	185.2	32859911
AllCCS	[M+H-H2O]+	182.5	32859911
AllCCS	[M+NH4]+	187.8	32859911
AllCCS	[M+Na]+	188.5	32859911
AllCCS	[M-H]-	188.9	32859911
AllCCS	[M+Na-2H]-	188.6	32859911
AllCCS	[M+HCOO]-	188.5	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isovincamine,1TMS,isomer #1	CCC12CCCN3CCC4=C(C31)N(C1=CC=CC=C41)C(O[Si](C)(C)C)(C(=O)OC)C2	2834.5	Semi standard non polar	33892256
Isovincamine,1TMS,isomer #1	CCC12CCCN3CCC4=C(C31)N(C1=CC=CC=C41)C(O[Si](C)(C)C)(C(=O)OC)C2	2843.1	Standard non polar	33892256
Isovincamine,1TMS,isomer #1	CCC12CCCN3CCC4=C(C31)N(C1=CC=CC=C41)C(O[Si](C)(C)C)(C(=O)OC)C2	3869.7	Standard polar	33892256
Isovincamine,1TBDMS,isomer #1	CCC12CCCN3CCC4=C(C31)N(C1=CC=CC=C41)C(O[Si](C)(C)C(C)(C)C)(C(=O)OC)C2	3069.3	Semi standard non polar	33892256
Isovincamine,1TBDMS,isomer #1	CCC12CCCN3CCC4=C(C31)N(C1=CC=CC=C41)C(O[Si](C)(C)C(C)(C)C)(C(=O)OC)C2	3131.6	Standard non polar	33892256
Isovincamine,1TBDMS,isomer #1	CCC12CCCN3CCC4=C(C31)N(C1=CC=CC=C41)C(O[Si](C)(C)C(C)(C)C)(C(=O)OC)C2	3959.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isovincamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1092000000-3dd2d28125ef8525c0f2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovincamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovincamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovincamine 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 - Isovincamine 6V, Positive-QTOF	splash10-0a4i-0009000000-c8a93f63fd326a4849c6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isovincamine 10V, Positive-QTOF	splash10-0a4i-0009000000-f84ad34715d7f60a130e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isovincamine 6V, Positive-QTOF	splash10-0016-0295000000-62a6c1949341db26f60f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isovincamine 6V, Positive-QTOF	splash10-0a4i-0029000000-bf4915152d29a3e508e5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isovincamine 6V, Positive-QTOF	splash10-0016-0294000000-c091a2ad270fddbea87f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isovincamine 6V, Positive-QTOF	splash10-0i03-0490000000-6a1ea8eb14ef9bf903ac	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isovincamine 6V, Positive-QTOF	splash10-0a4i-0009000000-10c391668bbe89c5c44b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isovincamine 6V, Positive-QTOF	splash10-0a4i-0019000000-893cfb0b4af48911825b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isovincamine 6V, Positive-QTOF	splash10-0i03-0490000000-d09140f16ef166a8664f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isovincamine 6V, Positive-QTOF	splash10-07vl-0490000000-bd0a525d1ca0fabd01a3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isovincamine 6V, Positive-QTOF	splash10-0016-0294000000-aa9cb2aaa662744befbe	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isovincamine 6V, Positive-QTOF	splash10-0a4i-0029000000-e93a0f15eade930901d8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isovincamine 6V, Positive-QTOF	splash10-0a4i-0009000000-11e645ab043b0fc308d7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovincamine 10V, Positive-QTOF	splash10-0a4i-0009000000-47937e1bca34335c6cdb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovincamine 20V, Positive-QTOF	splash10-0a4i-0009000000-e9be33e13362b7beed20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovincamine 40V, Positive-QTOF	splash10-0k96-2779000000-4ef0c11c23488f14e14b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovincamine 10V, Negative-QTOF	splash10-00di-0009000000-7ff99e50e367d90be940	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovincamine 20V, Negative-QTOF	splash10-0udj-0069000000-f8f9ff287c883c7d56e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovincamine 40V, Negative-QTOF	splash10-0v04-0090000000-a46c9d4c71e4355d04b2	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

5466

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Isovincamine (HMDB0253707)

MOL for HMDB0253707 (Isovincamine)

3D MOL for HMDB0253707 (Isovincamine)

3D SDF for HMDB0253707 (Isovincamine)

3D-SDF for HMDB0253707 (Isovincamine)

PDB for HMDB0253707 (Isovincamine)

3D PDB for HMDB0253707 (Isovincamine)

SMILES for HMDB0253707 (Isovincamine)

INCHI for HMDB0253707 (Isovincamine)

Structure for HMDB0253707 (Isovincamine)

3D Structure for HMDB0253707 (Isovincamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra