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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:19 UTC

Update Date

2022-03-07 02:52:27 UTC

HMDB ID

HMDB0030184

Secondary Accession Numbers

HMDB30184

Metabolite Identification

Common Name

(S)-Isocorydine

Description

(S)-Isocorydine belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof (S)-Isocorydine has been detected, but not quantified in, cherimoyas (Annona cherimola) and poppies (Papaver). This could make (S)-isocorydine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Isocorydine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241214462D          

 26 29  0  0  0  0            999 V2000
    0.2652   -8.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -7.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -7.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -6.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -7.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -7.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -5.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -5.9020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6941   -6.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -5.4894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -8.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -7.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -6.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -5.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -4.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -3.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -5.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -6.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9  8  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
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
 11  8  2  0  0  0  0
 17 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
  9 26  1  6  0  0  0
M  END

HMDB0030184
     RDKit          3D
(S)-Isocorydine
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.4659   -2.4340    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -1.4417    0.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -1.5400    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -2.6724    1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635   -2.8145    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842   -1.8102    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -0.6846    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -0.5124    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    0.5301   -0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164    0.4538    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407    1.5944   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966    1.8421   -1.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    1.7533   -2.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    2.6452   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    3.7949   -1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    4.9327   -1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    2.5167   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    1.3628    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    0.3254    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -0.8995    0.9870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9556   -2.0722    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -1.1363    0.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -2.4809    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -0.1998    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    1.1705    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454   -2.5708    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -2.0950    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392   -3.4031    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -3.4386    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -3.7098    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132    0.6316   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    0.7168   -2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    1.9018   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    2.4888   -2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    4.7635   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    5.1230   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    5.8458   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840    3.3613   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -0.5873    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -2.8814    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -2.4996    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -2.8601   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590   -2.5208   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -3.1360    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.4977    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171   -0.1633   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175    1.3561    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924    1.9511    0.2642 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  8  3  1  0
 19 10  1  0
 21  6  1  0
 25 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  1
 21 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
M  END


  Mrv0541 02241214462D          

 26 29  0  0  0  0            999 V2000
    0.2652   -8.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -7.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -7.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -6.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -7.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -7.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -5.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -5.9020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6941   -6.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -5.4894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -8.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -7.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -6.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -5.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -4.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -3.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -5.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -6.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9  8  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
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
 11  8  2  0  0  0  0
 17 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
  9 26  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0030184

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC3=CC=C(OC)C(O)=C3C3=C(OC)C(OC)=CC(CCN1C)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1

> <INCHI_KEY>
QELDJEKNFOQJOY-ZDUSSCGKSA-N

> <FORMULA>
C20H23NO4

> <MOLECULAR_WEIGHT>
341.4009

> <EXACT_MASS>
341.162708229

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.61544496438228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S)-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,13(17),14-hexaen-3-ol

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.924832909

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.699891108201142

> <JCHEM_PKA_STRONGEST_BASIC>
9.95873354275432

> <JCHEM_POLAR_SURFACE_AREA>
51.16000000000001

> <JCHEM_REFRACTIVITY>
97.39680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S)-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,13(17),14-hexaen-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030184
     RDKit          3D
(S)-Isocorydine
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.4659   -2.4340    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -1.4417    0.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -1.5400    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -2.6724    1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635   -2.8145    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842   -1.8102    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -0.6846    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -0.5124    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    0.5301   -0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164    0.4538    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407    1.5944   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966    1.8421   -1.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    1.7533   -2.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    2.6452   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    3.7949   -1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    4.9327   -1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    2.5167   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    1.3628    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    0.3254    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -0.8995    0.9870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9556   -2.0722    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -1.1363    0.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -2.4809    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -0.1998    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    1.1705    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454   -2.5708    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -2.0950    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392   -3.4031    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -3.4386    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -3.7098    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132    0.6316   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    0.7168   -2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    1.9018   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    2.4888   -2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    4.7635   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    5.1230   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    5.8458   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840    3.3613   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -0.5873    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -2.8814    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -2.4996    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -2.8601   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590   -2.5208   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -3.1360    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.4977    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171   -0.1633   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175    1.3561    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924    1.9511    0.2642 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  8  3  1  0
 19 10  1  0
 21  6  1  0
 25 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  1
 21 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.495 -15.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.839 -14.867   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.839 -13.327   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.495 -12.557   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.829 -13.327   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.829 -14.867   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.495 -11.017   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.829 -10.247   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.162 -11.017   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.162 -12.557   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.829  -8.707   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.162  -7.937   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.496  -8.707   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.496 -10.247   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.839 -10.247   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.839  -8.707   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.495  -7.937   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.172 -15.637   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.506 -14.867   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.172 -12.557   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.172 -11.017   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.506 -10.247   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.172  -7.937   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.172  -6.397   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.830 -11.017   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       4.496 -11.787   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5    7                                                  
CONECT    5    6   10    4                                                  
CONECT    6    5    1                                                       
CONECT    7    4    8   15                                                  
CONECT    8    9    7   11                                                  
CONECT    9   10   14    8   26                                             
CONECT   10    5    9                                                       
CONECT   11   12    8   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13   25                                                  
CONECT   15    7   16   21                                                  
CONECT   16   15   17   23                                                  
CONECT   17   11   16                                                       
CONECT   18    2   19                                                       
CONECT   19   18                                                            
CONECT   20    3                                                            
CONECT   21   15   22                                                       
CONECT   22   21                                                            
CONECT   23   16   24                                                       
CONECT   24   23                                                            
CONECT   25   14                                                            
CONECT   26    9                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0030184
HETATM    1  C1  UNL     1       5.466  -2.434   0.838  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.578  -1.442   0.415  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.203  -1.540   0.558  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.709  -2.672   1.144  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.364  -2.815   1.306  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.484  -1.810   0.874  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.005  -0.685   0.286  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.352  -0.512   0.115  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.024   0.530  -0.416  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.116   0.454   0.007  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.541   1.594  -0.565  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.797   1.842  -1.049  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.935   1.753  -2.529  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.392   2.645  -0.730  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.117   3.795  -1.315  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.693   4.933  -1.547  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.687   2.517  -0.337  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.141   1.363   0.234  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.230   0.325   0.404  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.815  -0.899   0.987  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.956  -2.072   1.084  1.00  0.00           C  
HETATM   22  N1  UNL     1      -3.032  -1.136   0.253  1.00  0.00           N  
HETATM   23  C18 UNL     1      -3.369  -2.481   0.017  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.054  -0.200   0.403  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.532   1.171   0.697  1.00  0.00           C  
HETATM   26  H1  UNL     1       5.345  -2.571   1.933  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.502  -2.095   0.576  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.239  -3.403   0.320  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.395  -3.439   1.471  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.982  -3.710   1.771  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.013   0.632  -0.511  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.631   0.717  -2.745  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.989   1.902  -2.761  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.265   2.489  -2.988  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.320   4.764  -2.452  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.374   5.123  -0.672  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.077   5.846  -1.668  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.384   3.361  -0.481  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.158  -0.587   2.022  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.218  -2.881   0.359  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.024  -2.500   2.134  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.830  -2.860  -0.874  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.459  -2.521  -0.280  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.165  -3.136   0.863  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.714  -0.498   1.260  1.00  0.00           H  
HETATM   46  H21 UNL     1      -4.717  -0.163  -0.482  1.00  0.00           H  
HETATM   47  H22 UNL     1      -3.518   1.356   1.807  1.00  0.00           H  
HETATM   48  H23 UNL     1      -4.192   1.951   0.264  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   21
CONECT    7    8    8   10
CONECT    8    9
CONECT    9   31
CONECT   10   11   11   19
CONECT   11   12   14
CONECT   12   13
CONECT   13   32   33   34
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   35   36   37
CONECT   17   18   38
CONECT   18   19   19   25
CONECT   19   20
CONECT   20   21   22   39
CONECT   21   40   41
CONECT   22   23   24
CONECT   23   42   43   44
CONECT   24   25   45   46
CONECT   25   47   48
END

HMDB0030184
     RDKit          3D
(S)-Isocorydine
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.4659   -2.4340    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -1.4417    0.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -1.5400    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -2.6724    1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635   -2.8145    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842   -1.8102    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -0.6846    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -0.5124    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    0.5301   -0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164    0.4538    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407    1.5944   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966    1.8421   -1.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    1.7533   -2.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    2.6452   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    3.7949   -1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    4.9327   -1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    2.5167   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    1.3628    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    0.3254    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -0.8995    0.9870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9556   -2.0722    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -1.1363    0.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -2.4809    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -0.1998    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    1.1705    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454   -2.5708    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -2.0950    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392   -3.4031    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -3.4386    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -3.7098    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132    0.6316   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    0.7168   -2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    1.9018   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    2.4888   -2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    4.7635   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    5.1230   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    5.8458   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840    3.3613   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -0.5873    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -2.8814    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -2.4996    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -2.8601   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590   -2.5208   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -3.1360    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.4977    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171   -0.1633   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175    1.3561    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924    1.9511    0.2642 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  8  3  1  0
 19 10  1  0
 21  6  1  0
 25 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  1
 21 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isocorydine hydrochloride, (S)-isomer	MeSH
Isocorydine, (R)-isomer	MeSH
Isocorydine, (S)-isomer	MeSH
(+)-Isocorydine	ChEMBL, HMDB
(+)-(S)-Isocorydine	HMDB
(S)-(+)-Isocorydine	HMDB
1,2,10-Trimethoxy-6a-alpha-aporphin-11-ol	HMDB
L-(+)-Isocorydine	HMDB
S-Artabotrine	HMDB
S-Luteanine	HMDB

Chemical Formula

C₂₀H₂₃NO₄

Average Molecular Weight

341.4009

Monoisotopic Molecular Weight

341.162708229

IUPAC Name

(9S)-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,13(17),14-hexaen-3-ol

Traditional Name

(9S)-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,13(17),14-hexaen-3-ol

CAS Registry Number

475-67-2

SMILES

[H][C@@]12CC3=CC=C(OC)C(O)=C3C3=C(OC)C(OC)=CC(CCN1C)=C23

InChI Identifier

InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1

InChI Key

QELDJEKNFOQJOY-ZDUSSCGKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Benzoquinoline
Phenanthrene
1-naphthol
Naphthalene
Quinoline
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Azacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

isoquinoline alkaloid (CHEBI:6000 )
Isoquinoline alkaloids (C09549 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030184)
Cell membrane (HMDB: HMDB0030184)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030184)

Source

Endogenous

Endogenous (HMDB: HMDB0030184)

Plant

Plant (HMDB: HMDB0030184)

Exogenous

Food

Food (HMDB: HMDB0030184)

Fruit

Tropical fruit

Cherimoya (FooDB: FOOD00326)

Herb and spice

Oilseed crop

Poppy (FooDB: FOOD00127)

Exogenous (HMDB: HMDB0030184)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	185 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	181.909	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001374

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	2.83	ALOGPS
logP	2.92	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.7	ChemAxon
pKa (Strongest Basic)	9.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.16 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.4 m³·mol⁻¹	ChemAxon
Polarizability	37.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	180.499	31661259
DarkChem	[M-H]-	181.395	31661259
DeepCCS	[M-2H]-	208.283	30932474
DeepCCS	[M+Na]+	183.51	30932474
AllCCS	[M+H]+	181.2	32859911
AllCCS	[M+H-H2O]+	178.1	32859911
AllCCS	[M+NH4]+	184.1	32859911
AllCCS	[M+Na]+	184.9	32859911
AllCCS	[M-H]-	189.3	32859911
AllCCS	[M+Na-2H]-	189.1	32859911
AllCCS	[M+HCOO]-	188.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.08 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4083 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.77 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	36.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1000.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	202.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	157.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	71.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	374.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	364.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	580.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	760.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	290.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1059.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	218.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	267.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	457.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	420.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-Isocorydine	[H][C@@]12CC3=CC=C(OC)C(O)=C3C3=C(OC)C(OC)=CC(CCN1C)=C23	4301.2	Standard polar	33892256
(S)-Isocorydine	[H][C@@]12CC3=CC=C(OC)C(O)=C3C3=C(OC)C(OC)=CC(CCN1C)=C23	2784.1	Standard non polar	33892256
(S)-Isocorydine	[H][C@@]12CC3=CC=C(OC)C(O)=C3C3=C(OC)C(OC)=CC(CCN1C)=C23	2852.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-Isocorydine,1TMS,isomer #1	COC1=CC=C2C[C@H]3C4=C(C=C(OC)C(OC)=C4C2=C1O[Si](C)(C)C)CCN3C	2681.5	Semi standard non polar	33892256
(S)-Isocorydine,1TBDMS,isomer #1	COC1=CC=C2C[C@H]3C4=C(C=C(OC)C(OC)=C4C2=C1O[Si](C)(C)C(C)(C)C)CCN3C	2887.9	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 - (S)-Isocorydine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ta-0069000000-0df9e0062a61b6f5b899	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Isocorydine GC-MS (1 TMS) - 70eV, Positive	splash10-006t-1019000000-aa0786df5ba267f0e0e9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Isocorydine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Isocorydine 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 - (S)-Isocorydine LC-ESI-qTof , Positive-QTOF	splash10-00lj-1390000000-8648b87e5be5af57865d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Isocorydine Linear Ion Trap , positive-QTOF	splash10-03di-0049000000-c3cd0bedd322f4365f67	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Isocorydine Linear Ion Trap , positive-QTOF	splash10-0002-0009000000-510a4d7e28e894bf6423	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Isocorydine , positive-QTOF	splash10-00lj-1390000000-8648b87e5be5af57865d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Isocorydine 30V, Positive-QTOF	splash10-02a2-0090000000-9feb05710c9986e21d46	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Isocorydine 50V, Positive-QTOF	splash10-054o-0980000000-898dbdc8c7ff49f386aa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Isocorydine 50V, Positive-QTOF	splash10-05rc-0890000000-dc45a916bad1f29e719f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Isocorydine 6V, Positive-QTOF	splash10-0006-0095000000-d95a1ec4e22d84ab1cf0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Isocorydine 6V, Positive-QTOF	splash10-02a2-0090000000-73e62abe4ba1240a3100	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Isocorydine 10V, Positive-QTOF	splash10-0006-0095000000-5cb39aed9d0bb14ea38a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Isocorydine 6V, Positive-QTOF	splash10-0006-0095000000-a54974a771bb1b5fa496	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Isocorydine 6V, Positive-QTOF	splash10-02cb-0090000000-9294686f4de04327da73	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Isocorydine 6V, Positive-QTOF	splash10-0006-0009000000-eb25fa2e3ca97a7ed87c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Isocorydine 10V, Positive-QTOF	splash10-0006-0009000000-aac18fa03a624667c911	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Isocorydine 6V, Positive-QTOF	splash10-0006-0095000000-05e7cd025af07876a30f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Isocorydine 6V, Positive-QTOF	splash10-02a2-0090000000-e7c46dbf270136f4ea54	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Isocorydine 30V, Positive-QTOF	splash10-02a2-0090000000-455cfb312ea07df267fa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Isocorydine 10V, Positive-QTOF	splash10-0006-0096000000-f20f0a18703f41e3ac4a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Isocorydine 10V, Positive-QTOF	splash10-0006-0009000000-277b0f796e2f23a69cfc	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Isocorydine 10V, Positive-QTOF	splash10-0006-0009000000-26af6c94b94e28d92106	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Isocorydine 20V, Positive-QTOF	splash10-01ox-0049000000-8a99a90c6557e0c04fd1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Isocorydine 40V, Positive-QTOF	splash10-0032-1091000000-2fa2513ead3fd7027912	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Isocorydine 10V, Negative-QTOF	splash10-0006-0009000000-d9089b3923b998a0fa98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Isocorydine 20V, Negative-QTOF	splash10-0006-0019000000-5821cc312129ea3c5a1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Isocorydine 40V, Negative-QTOF	splash10-0006-0092000000-aab05b42a0932b71e329	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10143

PDB ID

Not Available

ChEBI ID

561752

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1817741

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (S)-Isocorydine (HMDB0030184)

MOL for HMDB0030184 ((S)-Isocorydine)

3D MOL for HMDB0030184 ((S)-Isocorydine)

3D SDF for HMDB0030184 ((S)-Isocorydine)

3D-SDF for HMDB0030184 ((S)-Isocorydine)

PDB for HMDB0030184 ((S)-Isocorydine)

3D PDB for HMDB0030184 ((S)-Isocorydine)

SMILES for HMDB0030184 ((S)-Isocorydine)

INCHI for HMDB0030184 ((S)-Isocorydine)

Structure for HMDB0030184 ((S)-Isocorydine)

3D Structure for HMDB0030184 ((S)-Isocorydine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra