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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:30:29 UTC

Update Date

2021-09-26 23:01:57 UTC

HMDB ID

HMDB0250479

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Corynoline

Description

13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol belongs to the class of organic compounds known as hexahydrobenzophenanthridine alkaloids. These are alkaloids containing a hexahydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a hexahydrophenanthridine moiety. 13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Corynoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Corynoline 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


  Mrv1533004161520582D          

 27 32  0  0  0  0            999 V2000
    8.1844   -3.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894   -2.5147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8703   -2.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563   -2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -2.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -1.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613   -1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855   -0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6995   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186   -1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1567   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9758   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4708   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925   -1.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762   -2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680   -2.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1467   -2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3276   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8326   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  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
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 27  1  0  0  0  0
 13 27  1  0  0  0  0
M  END

HMDB0250479
     RDKit          3D
Corynoline
 48 53  0  0  0  0  0  0  0  0999 V2000
    0.1878    2.1720   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    1.4955    0.5134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    1.6398    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    0.5139    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.6325   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -1.5969   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   -1.3999   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -0.2506    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    0.7115    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    1.7760    1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409    1.5701    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956    0.2114    0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -0.8032   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -0.6560   -1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -2.2125    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -2.4234    1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763   -2.4313   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.2089    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -1.3365   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -0.2339    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    0.9881    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    1.1012    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577    0.0300    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    0.1411    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297    1.8798    0.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    1.3246   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8839   -0.0613   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124    1.7033   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    2.3386   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    3.2168   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640    1.6889    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    2.5965    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303   -2.4956   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829   -2.1458   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4081    1.7884    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1133    2.2569    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   -1.6172   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -0.5866   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    0.1425   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -2.9902   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -3.0216    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -2.9159   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989   -3.1552    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -2.2748   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    2.0782    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863   -0.2053    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.6632    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297    1.6269   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 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
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 24  2  1  0
  9  4  1  0
 24 13  1  0
 12  8  1  0
 23 18  1  0
 27 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
 11 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 22 45  1  0
 24 46  1  0
 26 47  1  0
 26 48  1  0
M  END


  Mrv1533004161520582D          

 27 32  0  0  0  0            999 V2000
    8.1844   -3.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894   -2.5147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8703   -2.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563   -2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -2.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -1.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613   -1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855   -0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6995   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186   -1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1567   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9758   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4708   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925   -1.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762   -2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680   -2.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1467   -2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3276   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8326   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  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
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 27  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250479

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CC2=C3OCOC3=CC=C2C2(C)C(O)CC3=CC4=C(OCO4)C=C3C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3

> <INCHI_KEY>
IQUGPRHKZNCHGC-UHFFFAOYSA-N

> <FORMULA>
C21H21NO5

> <MOLECULAR_WEIGHT>
367.401

> <EXACT_MASS>
367.14197278

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26992813387214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14,16,21-hexaen-12-ol

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.5470963080000004

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.410370805048405

> <JCHEM_PKA_STRONGEST_BASIC>
5.0128977968414175

> <JCHEM_POLAR_SURFACE_AREA>
60.390000000000015

> <JCHEM_REFRACTIVITY>
97.3511

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14,16,21-hexaen-12-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250479
     RDKit          3D
Corynoline
 48 53  0  0  0  0  0  0  0  0999 V2000
    0.1878    2.1720   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    1.4955    0.5134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    1.6398    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    0.5139    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.6325   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -1.5969   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   -1.3999   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -0.2506    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    0.7115    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    1.7760    1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409    1.5701    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956    0.2114    0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -0.8032   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -0.6560   -1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -2.2125    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -2.4234    1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763   -2.4313   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.2089    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -1.3365   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -0.2339    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    0.9881    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    1.1012    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577    0.0300    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    0.1411    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297    1.8798    0.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    1.3246   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8839   -0.0613   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124    1.7033   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    2.3386   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    3.2168   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640    1.6889    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    2.5965    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303   -2.4956   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829   -2.1458   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4081    1.7884    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1133    2.2569    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   -1.6172   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -0.5866   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    0.1425   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -2.9902   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -3.0216    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -2.9159   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989   -3.1552    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -2.2748   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    2.0782    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863   -0.2053    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.6632    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297    1.6269   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 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
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 24  2  1  0
  9  4  1  0
 24 13  1  0
 12  8  1  0
 23 18  1  0
 27 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
 11 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 22 45  1  0
 24 46  1  0
 26 47  1  0
 26 48  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      15.277  -5.926   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      14.354  -4.694   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      12.825  -4.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.901  -3.646   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.372  -3.830   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.485  -5.090   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.014  -4.636   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.991  -3.096   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.448  -2.598   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.053  -1.182   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.582  -0.998   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.506  -2.230   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.035  -2.046   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.111  -0.814   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.640  -0.630   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.716   0.602   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.169  -0.446   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.093  -1.678   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.622  -1.493   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.545  -2.726   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.079  -2.863   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      21.422  -4.365   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.100  -5.155   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.940  -4.142   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.411  -4.326   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.488  -3.094   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.959  -3.278   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    4   13                                                  
CONECT   13   12   14   15   27                                             
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   18   27                                                  
CONECT   27   26    2   13                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   64    0
END

COMPND    HMDB0250479
HETATM    1  C1  UNL     1       0.188   2.172  -0.701  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.157   1.496   0.513  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.513   1.640   0.908  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.368   0.514   0.426  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.860  -0.633  -0.148  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.783  -1.597  -0.549  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.140  -1.400  -0.373  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.623  -0.251   0.201  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.743   0.712   0.604  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.473   1.776   1.153  1.00  0.00           O  
HETATM   11  C9  UNL     1      -5.841   1.570   0.833  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.896   0.211   0.498  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.415  -0.803  -0.318  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.049  -0.656  -1.765  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.001  -2.213   0.099  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.330  -2.423   1.424  1.00  0.00           O  
HETATM   17  C13 UNL     1       1.476  -2.431  -0.082  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.272  -1.209   0.093  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.654  -1.337  -0.083  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.491  -0.234   0.063  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.979   0.988   0.379  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.612   1.101   0.551  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.758   0.030   0.413  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.309   0.141   0.593  1.00  0.00           C  
HETATM   25  O4  UNL     1       5.030   1.880   0.458  1.00  0.00           O  
HETATM   26  C21 UNL     1       6.122   1.325  -0.246  1.00  0.00           C  
HETATM   27  O5  UNL     1       5.884  -0.061  -0.051  1.00  0.00           O  
HETATM   28  H1  UNL     1       1.012   1.703  -1.234  1.00  0.00           H  
HETATM   29  H2  UNL     1      -0.724   2.339  -1.345  1.00  0.00           H  
HETATM   30  H3  UNL     1       0.510   3.217  -0.431  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.564   1.689   2.019  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.904   2.597   0.454  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.430  -2.496  -0.997  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.883  -2.146  -0.681  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.408   1.788   1.766  1.00  0.00           H  
HETATM   36  H9  UNL     1      -6.113   2.257   0.031  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.365  -1.617  -2.269  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.039  -0.587  -1.949  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.561   0.143  -2.295  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.517  -2.990  -0.501  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.323  -3.022   1.851  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.701  -2.916  -1.059  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.799  -3.155   0.695  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.116  -2.275  -0.334  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.223   2.078   0.802  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.086  -0.205   1.645  1.00  0.00           H  
HETATM   47  H20 UNL     1       7.047   1.663   0.239  1.00  0.00           H  
HETATM   48  H21 UNL     1       6.030   1.627  -1.297  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   24
CONECT    3    4   31   32
CONECT    4    5    5    9
CONECT    5    6   13
CONECT    6    7    7   33
CONECT    7    8   34
CONECT    8    9    9   12
CONECT    9   10
CONECT   10   11
CONECT   11   12   35   36
CONECT   13   14   15   24
CONECT   14   37   38   39
CONECT   15   16   17   40
CONECT   16   41
CONECT   17   18   42   43
CONECT   18   19   19   23
CONECT   19   20   44
CONECT   20   21   21   27
CONECT   21   22   25
CONECT   22   23   23   45
CONECT   23   24
CONECT   24   46
CONECT   25   26
CONECT   26   27   47   48
END

HMDB0250479
     RDKit          3D
Corynoline
 48 53  0  0  0  0  0  0  0  0999 V2000
    0.1878    2.1720   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    1.4955    0.5134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    1.6398    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    0.5139    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.6325   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -1.5969   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   -1.3999   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -0.2506    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    0.7115    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    1.7760    1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409    1.5701    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956    0.2114    0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -0.8032   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -0.6560   -1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -2.2125    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -2.4234    1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763   -2.4313   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.2089    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -1.3365   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -0.2339    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    0.9881    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    1.1012    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577    0.0300    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    0.1411    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297    1.8798    0.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    1.3246   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8839   -0.0613   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124    1.7033   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    2.3386   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    3.2168   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640    1.6889    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    2.5965    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303   -2.4956   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829   -2.1458   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4081    1.7884    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1133    2.2569    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   -1.6172   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -0.5866   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    0.1425   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -2.9902   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -3.0216    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -2.9159   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989   -3.1552    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -2.2748   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    2.0782    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863   -0.2053    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.6632    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297    1.6269   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 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
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 24  2  1  0
  9  4  1  0
 24 13  1  0
 12  8  1  0
 23 18  1  0
 27 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
 11 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 22 45  1  0
 24 46  1  0
 26 47  1  0
 26 48  1  0
M  END

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Synonyms

Not Available

Chemical Formula

C₂₁H₂₁NO₅

Average Molecular Weight

367.401

Monoisotopic Molecular Weight

367.14197278

IUPAC Name

13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14,16,21-hexaen-12-ol

Traditional Name

13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14,16,21-hexaen-12-ol

CAS Registry Number

Not Available

SMILES

CN1CC2=C3OCOC3=CC=C2C2(C)C(O)CC3=CC4=C(OCO4)C=C3C12

InChI Identifier

InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3

InChI Key

IQUGPRHKZNCHGC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexahydrobenzophenanthridine alkaloids. These are alkaloids containing a hexahydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a hexahydrophenanthridine moiety.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Benzophenanthridine alkaloids

Sub Class

Hexahydrobenzophenanthridine alkaloids

Direct Parent

Hexahydrobenzophenanthridine alkaloids

Alternative Parents

Substituents

Hexahydrobenzophenanthridine alkaloid skeleton
Benzoquinoline
Phenanthridine
Quinoline
Tetrahydroisoquinoline
Tetralin
Benzodioxole
Aralkylamine
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Acetal
Azacycle
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Alcohol
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)

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	2.6	ALOGPS
logP	2.55	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.41	ChemAxon
pKa (Strongest Basic)	5.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.39 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	97.35 m³·mol⁻¹	ChemAxon
Polarizability	39.27 Å³	ChemAxon
Number of Rings	6	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]-	215.649	30932474
DeepCCS	[M+Na]+	190.877	30932474
AllCCS	[M+H]+	187.7	32859911
AllCCS	[M+H-H2O]+	185.0	32859911
AllCCS	[M+NH4]+	190.2	32859911
AllCCS	[M+Na]+	190.9	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	187.3	32859911
AllCCS	[M+HCOO]-	186.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Corynoline	CN1CC2=C3OCOC3=CC=C2C2(C)C(O)CC3=CC4=C(OCO4)C=C3C12	4308.3	Standard polar	33892256
Corynoline	CN1CC2=C3OCOC3=CC=C2C2(C)C(O)CC3=CC4=C(OCO4)C=C3C12	2897.0	Standard non polar	33892256
Corynoline	CN1CC2=C3OCOC3=CC=C2C2(C)C(O)CC3=CC4=C(OCO4)C=C3C12	3177.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Corynoline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0279000000-3e3200c651093abde8a7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corynoline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corynoline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corynoline GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corynoline 10V, Positive-QTOF	splash10-014i-0009000000-27fbe74aa3c1e198942c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corynoline 20V, Positive-QTOF	splash10-0gbi-0009000000-c24f01a9ce8084a1ea3c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corynoline 40V, Positive-QTOF	splash10-0f79-0349000000-838da39fd4d2c643bacc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corynoline 10V, Negative-QTOF	splash10-014i-0009000000-7fe7421d2ae1a1abea0f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corynoline 20V, Negative-QTOF	splash10-014r-0009000000-240187fa4392527240ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corynoline 40V, Negative-QTOF	splash10-0f80-0219000000-55de2f7b2bfd7543b51d	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

185284

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 Corynoline (HMDB0250479)

MOL for HMDB0250479 (Corynoline)

3D MOL for HMDB0250479 (Corynoline)

3D SDF for HMDB0250479 (Corynoline)

3D-SDF for HMDB0250479 (Corynoline)

PDB for HMDB0250479 (Corynoline)

3D PDB for HMDB0250479 (Corynoline)

SMILES for HMDB0250479 (Corynoline)

INCHI for HMDB0250479 (Corynoline)

Structure for HMDB0250479 (Corynoline)

3D Structure for HMDB0250479 (Corynoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra