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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:58:22 UTC

Update Date

2021-09-23 06:58:22 UTC

HMDB ID

HMDB0302141

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-Corydine

Description

(s)-corydine, also known as corydine hydrochloride or corydine, (R)-isomer, is a member of the class of compounds known as aporphines. Aporphines are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof (s)-corydine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (s)-corydine can be found in barley and custard apple, which makes (s)-corydine a potential biomarker for the consumption of these food products.

Structure

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

  Mrv0541 02241218572D          

 26 29  0  0  0  0            999 V2000
    0.9429   -9.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -9.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -8.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -7.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -8.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -9.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -6.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -6.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718   -6.9395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3718   -7.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -5.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718   -5.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -5.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -6.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -6.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -5.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -5.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -9.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -9.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -7.7645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -6.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -5.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -4.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -6.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -7.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -8.1770    0.0000 C   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  2  0  0  0  0
  7 15  1  0  0  0  0
 11  8  1  0  0  0  0
 17 11  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  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
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
  9 25  1  6  0  0  0
 20 26  1  0  0  0  0
M  END

HMDB0302141
     RDKit          3D
(S)-Corydine
 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.3480    5.1315   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371    4.1428   -0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    2.8110    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    2.4395    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    1.1314    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    0.1805    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    0.5381    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    1.8573    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    2.3583    0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.5030    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -1.7944    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880   -2.7988    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -2.5206    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -1.2450    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -0.8874    0.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435   -1.7869    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -0.2202    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    0.9908    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    1.1134   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -2.2350    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -1.2014    0.3250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8570   -1.5067   -0.6968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -2.8519   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903   -0.5155   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864    0.6073    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    4.9757    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    6.1514    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    5.0013   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040    3.1859    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    3.3384    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -3.8161    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -3.3073    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044   -2.5814    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5783   -1.2466    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -2.3006   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    0.9244   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938    0.3140   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    2.1320   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -2.9840   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -2.8240    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -1.1525    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -3.3658    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -3.4315   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209   -2.8475   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -0.9849   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -0.0656   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    0.2549    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885    1.3949   -0.0822 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  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  8  3  1  0
 17 10  1  0
 25  5  1  0
 21  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  1
 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 02241218572D          

 26 29  0  0  0  0            999 V2000
    0.9429   -9.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -9.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -8.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -7.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -8.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -9.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -6.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -6.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718   -6.9395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3718   -7.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -5.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718   -5.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -5.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -6.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -6.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -5.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -5.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -9.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -9.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -7.7645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -6.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -5.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -4.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -6.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -7.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -8.1770    0.0000 C   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  2  0  0  0  0
  7 15  1  0  0  0  0
 11  8  1  0  0  0  0
 17 11  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  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
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
  9 25  1  6  0  0  0
 20 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302141

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CC3=CC=C(OC)C(OC)=C3C3=C1C(CCN2C)=CC(OC)=C3O

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

> <INCHI_KEY>
IDQUPXZJURZAGF-ZDUSSCGKSA-N

> <FORMULA>
C20H23NO4

> <MOLECULAR_WEIGHT>
341.4009

> <EXACT_MASS>
341.162708229

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.555895546618046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.924832909

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.975016609913558

> <JCHEM_PKA_STRONGEST_BASIC>
6.620137875595039

> <JCHEM_POLAR_SURFACE_AREA>
51.16000000000001

> <JCHEM_REFRACTIVITY>
97.39680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302141
     RDKit          3D
(S)-Corydine
 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.3480    5.1315   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371    4.1428   -0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    2.8110    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    2.4395    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    1.1314    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    0.1805    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    0.5381    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    1.8573    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    2.3583    0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.5030    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -1.7944    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880   -2.7988    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -2.5206    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -1.2450    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -0.8874    0.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435   -1.7869    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -0.2202    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    0.9908    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    1.1134   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -2.2350    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -1.2014    0.3250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8570   -1.5067   -0.6968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -2.8519   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903   -0.5155   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864    0.6073    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    4.9757    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    6.1514    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    5.0013   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040    3.1859    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    3.3384    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -3.8161    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -3.3073    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044   -2.5814    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5783   -1.2466    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -2.3006   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    0.9244   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938    0.3140   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    2.1320   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -2.9840   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -2.8240    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -1.1525    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -3.3658    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -3.4315   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209   -2.8475   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -0.9849   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -0.0656   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    0.2549    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885    1.3949   -0.0822 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  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  8  3  1  0
 17 10  1  0
 25  5  1  0
 21  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  1
 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       1.760 -17.574   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.426 -16.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.426 -15.264   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.760 -14.494   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.094 -15.264   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.094 -16.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.760 -12.954   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.094 -12.184   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.427 -12.954   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.427 -14.494   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.094 -10.644   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.427  -9.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.761 -10.644   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.761 -12.184   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.426 -12.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.426 -10.644   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.760  -9.874   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.907 -17.574   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.241 -16.804   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.907 -14.494   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.907 -12.954   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.907  -9.874   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.907  -8.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.095 -12.954   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       5.761 -13.724   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0      -2.241 -15.264   0.000  0.00  0.00           C+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   25                                             
CONECT   10    5    9                                                       
CONECT   11   12    8   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13   24                                                  
CONECT   15    7   16   21                                                  
CONECT   16   15   17   22                                                  
CONECT   17   11   16                                                       
CONECT   18    2   19                                                       
CONECT   19   18                                                            
CONECT   20    3   26                                                       
CONECT   21   15                                                            
CONECT   22   16   23                                                       
CONECT   23   22                                                            
CONECT   24   14                                                            
CONECT   25    9                                                            
CONECT   26   20                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0302141
HETATM    1  C1  UNL     1      -1.348   5.132  -0.097  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.337   4.143  -0.054  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.713   2.811   0.031  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.033   2.440   0.074  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.405   1.131   0.158  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.377   0.180   0.197  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.031   0.538   0.150  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.320   1.857   0.071  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.572   2.358   0.044  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.991  -0.503   0.308  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.523  -1.794   0.529  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.488  -2.799   0.740  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.823  -2.521   0.728  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.254  -1.245   0.501  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.586  -0.887   0.473  1.00  0.00           O  
HETATM   16  C13 UNL     1       5.644  -1.787   0.673  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.308  -0.220   0.281  1.00  0.00           C  
HETATM   18  O4  UNL     1       2.886   0.991   0.018  1.00  0.00           O  
HETATM   19  C15 UNL     1       3.464   1.113  -1.358  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.889  -2.235   0.530  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.890  -1.201   0.325  1.00  0.00           C  
HETATM   22  N1  UNL     1      -2.857  -1.507  -0.697  1.00  0.00           N  
HETATM   23  C18 UNL     1      -3.299  -2.852  -0.716  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.890  -0.516  -0.810  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.786   0.607   0.200  1.00  0.00           C  
HETATM   26  H1  UNL     1      -2.101   4.976   0.721  1.00  0.00           H  
HETATM   27  H2  UNL     1      -0.946   6.151   0.002  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.874   5.001  -1.078  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.804   3.186   0.040  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.817   3.338   0.002  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.165  -3.816   0.917  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.574  -3.307   0.899  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.404  -2.581   1.423  1.00  0.00           H  
HETATM   34  H9  UNL     1       6.578  -1.247   0.982  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.898  -2.301  -0.277  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.596   0.924  -2.006  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.194   0.314  -1.490  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.821   2.132  -1.435  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.950  -2.984  -0.324  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.115  -2.824   1.459  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.527  -1.152   1.282  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.003  -3.366   0.241  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.991  -3.432  -1.604  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.421  -2.847  -0.711  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.889  -0.985  -0.673  1.00  0.00           H  
HETATM   46  H21 UNL     1      -3.872  -0.066  -1.811  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.069   0.255   1.225  1.00  0.00           H  
HETATM   48  H23 UNL     1      -4.489   1.395  -0.082  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   25
CONECT    6    7   21
CONECT    7    8    8   10
CONECT    8    9
CONECT    9   30
CONECT   10   11   11   17
CONECT   11   12   20
CONECT   12   13   13   31
CONECT   13   14   32
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   33   34   35
CONECT   17   18
CONECT   18   19
CONECT   19   36   37   38
CONECT   20   21   39   40
CONECT   21   22   41
CONECT   22   23   24
CONECT   23   42   43   44
CONECT   24   25   45   46
CONECT   25   47   48
END

HMDB0302141
     RDKit          3D
(S)-Corydine
 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.3480    5.1315   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371    4.1428   -0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    2.8110    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    2.4395    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    1.1314    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    0.1805    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    0.5381    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    1.8573    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    2.3583    0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.5030    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -1.7944    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880   -2.7988    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -2.5206    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -1.2450    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -0.8874    0.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435   -1.7869    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -0.2202    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    0.9908    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    1.1134   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -2.2350    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -1.2014    0.3250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8570   -1.5067   -0.6968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -2.8519   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903   -0.5155   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864    0.6073    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    4.9757    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    6.1514    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    5.0013   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040    3.1859    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    3.3384    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -3.8161    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -3.3073    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044   -2.5814    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5783   -1.2466    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -2.3006   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    0.9244   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938    0.3140   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    2.1320   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -2.9840   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -2.8240    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -1.1525    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -3.3658    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -3.4315   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209   -2.8475   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -0.9849   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -0.0656   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    0.2549    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885    1.3949   -0.0822 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  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  8  3  1  0
 17 10  1  0
 25  5  1  0
 21  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  1
 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
Corydine, (R)-isomer	MeSH
Corydine hydrochloride	MeSH
(+)-Codamine	ChEMBL

Chemical Formula

C₂₀H₂₃NO₄

Average Molecular Weight

341.4009

Monoisotopic Molecular Weight

341.162708229

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3=CC=C(OC)C(OC)=C3C3=C1C(CCN2C)=CC(OC)=C3O

InChI Identifier

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

InChI Key

IDQUPXZJURZAGF-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
Aralkylamine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Ether
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302141)

Food

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Fruit

Tropical fruit

Custard apple (FooDB: FOOD00014)

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	2.84	ALOGPS
logP	2.92	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.98	ChemAxon
pKa (Strongest Basic)	6.62	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	37.56 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
AllCCS	[M+H]+	181.115	32859911
AllCCS	[M+H-H2O]+	178.008	32859911
AllCCS	[M+Na]+	184.815	32859911
AllCCS	[M+NH4]+	183.99	32859911
AllCCS	[M-H]-	189.415	32859911
AllCCS	[M+Na-2H]-	189.108	32859911
AllCCS	[M+HCOO]-	188.913	32859911
DeepCCS	[M-2H]-	211.36	30932474
DeepCCS	[M+Na]+	186.587	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Corydine 10V, Positive-QTOF	splash10-0006-0009000000-0e4ad663d5bcdcb2e2d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Corydine 20V, Positive-QTOF	splash10-01ox-0029000000-85e39d7a01bb63102166	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Corydine 40V, Positive-QTOF	splash10-000t-0090000000-f1fb2ceb7c3923b91947	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Corydine 10V, Negative-QTOF	splash10-0006-0009000000-288a5a9ae93be710d063	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Corydine 20V, Negative-QTOF	splash10-0006-0019000000-75098b28442ef6d9a0b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Corydine 40V, Negative-QTOF	splash10-0006-0092000000-d599af70d0ecf76ce7a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Corydine 10V, Positive-QTOF	splash10-0006-0009000000-42979e7a08c4dbd17e08	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Corydine 20V, Positive-QTOF	splash10-0006-0009000000-ec6e5aa4474b5dd9f5a2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Corydine 40V, Positive-QTOF	splash10-01ow-2096000000-3dfc7ccabbc549bb7427	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Corydine 10V, Negative-QTOF	splash10-0006-0009000000-85b9e8beb51ecaaece2c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Corydine 20V, Negative-QTOF	splash10-0006-0029000000-1c1d54f0456ea61953e5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Corydine 40V, Negative-QTOF	splash10-0k96-0094000000-4f8074fd962816b968ed	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB002122

KNApSAcK ID

Not Available

Chemspider ID

9747

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10153

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

Not Available

Showing metabocard for (S)-Corydine (HMDB0302141)

MOL for HMDB0302141 ((S)-Corydine)

3D MOL for HMDB0302141 ((S)-Corydine)

3D SDF for HMDB0302141 ((S)-Corydine)

3D-SDF for HMDB0302141 ((S)-Corydine)

PDB for HMDB0302141 ((S)-Corydine)

3D PDB for HMDB0302141 ((S)-Corydine)

SMILES for HMDB0302141 ((S)-Corydine)

INCHI for HMDB0302141 ((S)-Corydine)

Structure for HMDB0302141 ((S)-Corydine)

3D Structure for HMDB0302141 ((S)-Corydine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra