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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:43:47 UTC

Update Date

2021-09-23 19:43:47 UTC

HMDB ID

HMDB0302683

Secondary Accession Numbers

None

Metabolite Identification

Common Name

alpha-Allocryptopine

Description

Alpha-allocryptopine, also known as alpha-fagarine or beta-homochelidonine, is a member of the class of compounds known as protopine alkaloids. Protopine alkaloids are alkaloids with a structure based on a tricyclic protopine formed by oxidative ring fission of protoberberine N-metho salts. Alpha-allocryptopine is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Alpha-allocryptopine can be found in barley, which makes alpha-allocryptopine a potential biomarker for the consumption of this food product.

Structure

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

 
  Mrv0541 02241221142D          
 
 27 30  0  0  0  0            999 V2000
   12.1414   -8.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4201   -9.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8663   -9.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414   -7.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7101   -8.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4239   -9.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8700   -9.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5652   -8.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3865   -7.4366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7139   -7.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1451  -10.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5726  -10.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2677   -9.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4201   -6.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1190   -7.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963   -7.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0075   -8.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5763  -11.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7064   -6.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963   -6.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2901   -7.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2901   -6.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5874   -7.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5874   -6.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105   -7.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -6.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3384   -7.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
  7 11  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0302683
     RDKit          3D
alpha-Allocryptopine
 50 53  0  0  0  0  0  0  0  0999 V2000
   -5.7494    1.7956    1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    0.7081    1.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344    0.8734    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    2.0786    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982    2.2167    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    1.1776   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -0.0081   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -0.1780    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603   -1.3883   -0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863   -1.7540   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682   -1.1649   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -1.2448   -0.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310   -2.0558    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -1.7918   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -1.0781   -1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -0.3550   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486   -0.7493   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -0.2283    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    0.7513    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    1.1498    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    0.6119    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995    1.2251    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    1.6774    1.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    1.4337   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398    1.0864    2.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618    0.5762    1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -0.4826    0.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895    2.1669    2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9103    2.6260    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7200    1.4120    2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755    2.9174    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    3.2019    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4287   -2.4925   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632   -0.8985   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1052   -2.2581   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138   -2.0975   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -1.0566   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928   -2.6435    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895   -1.4366    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765   -2.7943    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -1.9923   -2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -2.8416   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -1.8236   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -0.3709   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035   -1.5344   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    1.9336    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    0.9948   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    2.5423   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4724    0.2335    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018    1.3291    1.0171 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
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  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
 22 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 21 16  1  0
 24  6  1  0
 27 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 20 46  1  0
 24 47  1  0
 24 48  1  0
 26 49  1  0
 26 50  1  0
M  END

 
  Mrv0541 02241221142D          
 
 27 30  0  0  0  0            999 V2000
   12.1414   -8.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4201   -9.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8663   -9.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414   -7.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7101   -8.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4239   -9.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8700   -9.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5652   -8.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3865   -7.4366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7139   -7.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1451  -10.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5726  -10.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2677   -9.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4201   -6.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1190   -7.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963   -7.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0075   -8.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5763  -11.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7064   -6.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963   -6.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2901   -7.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2901   -6.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5874   -7.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5874   -6.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105   -7.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -6.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3384   -7.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
  7 11  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302683

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C2=C(CC(=O)C3=C(CCN(C)C2)C=C2OCOC2=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3

> <INCHI_KEY>
HYBRYAPKQCZIAE-UHFFFAOYSA-N

> <FORMULA>
C21H23NO5

> <MOLECULAR_WEIGHT>
369.411

> <EXACT_MASS>
369.157622851

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.22615778021259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0⁴,⁹.0¹⁶,²⁰]henicosa-1(14),4(9),5,7,15,20-hexaen-2-one

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.654409364

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.98227973670825

> <JCHEM_PKA_STRONGEST_BASIC>
5.009351384368342

> <JCHEM_POLAR_SURFACE_AREA>
57.230000000000004

> <JCHEM_REFRACTIVITY>
101.7283

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-allocryptopine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302683
     RDKit          3D
alpha-Allocryptopine
 50 53  0  0  0  0  0  0  0  0999 V2000
   -5.7494    1.7956    1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    0.7081    1.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344    0.8734    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    2.0786    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982    2.2167    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    1.1776   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -0.0081   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -0.1780    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603   -1.3883   -0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863   -1.7540   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682   -1.1649   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -1.2448   -0.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310   -2.0558    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -1.7918   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -1.0781   -1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -0.3550   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486   -0.7493   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -0.2283    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    0.7513    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    1.1498    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    0.6119    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995    1.2251    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    1.6774    1.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    1.4337   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398    1.0864    2.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618    0.5762    1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -0.4826    0.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895    2.1669    2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9103    2.6260    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7200    1.4120    2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755    2.9174    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    3.2019    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4287   -2.4925   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632   -0.8985   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1052   -2.2581   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138   -2.0975   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -1.0566   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928   -2.6435    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895   -1.4366    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765   -2.7943    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -1.9923   -2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -2.8416   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -1.8236   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -0.3709   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035   -1.5344   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    1.9336    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    0.9948   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    2.5423   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4724    0.2335    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018    1.3291    1.0171 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
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  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
 22 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 21 16  1  0
 24  6  1  0
 27 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 20 46  1  0
 24 47  1  0
 24 48  1  0
 26 49  1  0
 26 50  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      22.664 -16.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.318 -16.970   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.017 -16.963   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.664 -14.645   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.992 -16.185   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.325 -18.531   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.024 -18.524   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      25.322 -16.199   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      21.255 -13.882   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      19.999 -14.638   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.671 -19.322   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      25.336 -19.274   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      26.633 -16.949   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.318 -12.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.622 -13.111   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.660 -13.875   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.681 -15.380   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      25.342 -20.779   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.985 -11.571   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.660 -12.348   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.342 -14.645   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.342 -11.591   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.030 -13.875   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.030 -12.348   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.580 -14.340   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      14.587 -11.883   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.698 -13.104   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12   11                                                  
CONECT    8    3   13                                                       
CONECT    9    4   14   15                                                  
CONECT   10    5   16   17                                                  
CONECT   11    6    7                                                       
CONECT   12    7   18                                                       
CONECT   13    8                                                            
CONECT   14    9   19                                                       
CONECT   15    9                                                            
CONECT   16   10   20   21                                                  
CONECT   17   10                                                            
CONECT   18   12                                                            
CONECT   19   14   20                                                       
CONECT   20   16   22   19                                                  
CONECT   21   16   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25   24                                                  
CONECT   24   22   26   23                                                  
CONECT   25   23   27                                                       
CONECT   26   24   27                                                       
CONECT   27   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0302683
HETATM    1  C1  UNL     1      -5.749   1.796   1.771  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.116   0.708   1.145  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.834   0.873   0.636  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.179   2.079   0.735  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.898   2.217   0.218  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.240   1.178  -0.404  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.907  -0.008  -0.492  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.192  -0.178   0.017  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.860  -1.388  -0.078  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.686  -1.754  -1.146  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.268  -1.165  -1.139  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.089  -1.245  -0.581  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.031  -2.056   0.621  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.993  -1.792  -1.538  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.236  -1.078  -1.796  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.919  -0.355  -0.698  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.249  -0.749  -0.498  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.093  -0.228   0.458  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.597   0.751   1.279  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.290   1.150   1.095  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.428   0.612   0.112  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.100   1.225   0.153  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.646   1.677   1.285  1.00  0.00           O  
HETATM   24  C20 UNL     1       0.129   1.434  -0.920  1.00  0.00           C  
HETATM   25  O4  UNL     1       5.640   1.086   2.128  1.00  0.00           O  
HETATM   26  C21 UNL     1       6.862   0.576   1.625  1.00  0.00           C  
HETATM   27  O5  UNL     1       6.424  -0.483   0.808  1.00  0.00           O  
HETATM   28  H1  UNL     1      -5.090   2.167   2.589  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.910   2.626   1.061  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.720   1.412   2.199  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.676   2.917   1.222  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.458   3.202   0.341  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.429  -2.493  -0.760  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.263  -0.898  -1.573  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.105  -2.258  -1.946  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.814  -2.098  -0.943  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.214  -1.057  -2.249  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.893  -2.643   0.698  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.189  -1.437   1.537  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.877  -2.794   0.628  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.493  -1.992  -2.535  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.239  -2.842  -1.191  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.930  -1.824  -2.305  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.042  -0.371  -2.659  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.703  -1.534  -1.129  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.960   1.934   1.789  1.00  0.00           H  
HETATM   47  H20 UNL     1       0.331   0.995  -1.887  1.00  0.00           H  
HETATM   48  H21 UNL     1       0.137   2.542  -1.184  1.00  0.00           H  
HETATM   49  H22 UNL     1       7.472   0.234   2.483  1.00  0.00           H  
HETATM   50  H23 UNL     1       7.402   1.329   1.017  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   24
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10
CONECT   10   33   34   35
CONECT   11   12   36   37
CONECT   12   13   14
CONECT   13   38   39   40
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17   17   21
CONECT   17   18   45
CONECT   18   19   19   27
CONECT   19   20   25
CONECT   20   21   21   46
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   47   48
CONECT   25   26
CONECT   26   27   49   50
END

HMDB0302683
     RDKit          3D
alpha-Allocryptopine
 50 53  0  0  0  0  0  0  0  0999 V2000
   -5.7494    1.7956    1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    0.7081    1.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344    0.8734    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    2.0786    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982    2.2167    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    1.1776   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -0.0081   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -0.1780    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603   -1.3883   -0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863   -1.7540   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682   -1.1649   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -1.2448   -0.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310   -2.0558    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -1.7918   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -1.0781   -1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -0.3550   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486   -0.7493   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -0.2283    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    0.7513    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    1.1498    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    0.6119    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995    1.2251    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    1.6774    1.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    1.4337   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398    1.0864    2.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618    0.5762    1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -0.4826    0.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895    2.1669    2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9103    2.6260    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7200    1.4120    2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755    2.9174    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    3.2019    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4287   -2.4925   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632   -0.8985   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1052   -2.2581   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138   -2.0975   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -1.0566   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928   -2.6435    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895   -1.4366    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765   -2.7943    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -1.9923   -2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -2.8416   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -1.8236   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -0.3709   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035   -1.5344   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    1.9336    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    0.9948   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    2.5423   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4724    0.2335    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018    1.3291    1.0171 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
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  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
 22 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 21 16  1  0
 24  6  1  0
 27 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 20 46  1  0
 24 47  1  0
 24 48  1  0
 26 49  1  0
 26 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methyl(1,3)benzodioxolo(5,6-e)(2)benzazecin-14(6H)-one	ChEBI
alpha-Fagarine	ChEBI
beta-Homochelidonine	ChEBI
Thalictrimine	ChEBI
a-Fagarine	Generator
Α-fagarine	Generator
b-Homochelidonine	Generator
Β-homochelidonine	Generator
a-Allocryptopine	Generator
Α-allocryptopine	Generator
Allo-cryptopine	MeSH
alpha-Allocryptopine	ChEBI

Chemical Formula

C₂₁H₂₃NO₅

Average Molecular Weight

369.411

Monoisotopic Molecular Weight

369.157622851

IUPAC Name

7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0⁴,⁹.0¹⁶,²⁰]henicosa-1(14),4(9),5,7,15,20-hexaen-2-one

Traditional Name

β-allocryptopine

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C2=C(CC(=O)C3=C(CCN(C)C2)C=C2OCOC2=C3)C=C1

InChI Identifier

InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3

InChI Key

HYBRYAPKQCZIAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as protopine alkaloids. These are alkaloids with a structure based on a tricyclic protopine formed by oxidative ring fission of protoberberine N-metho salts.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Protopine alkaloids

Sub Class

Not Available

Direct Parent

Protopine alkaloids

Alternative Parents

Substituents

Protopine skeleton
Benzodioxole
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Aralkylamine
Benzenoid
Ketone
Tertiary amine
Tertiary aliphatic amine
Acetal
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dibenzazecine alkaloid (CHEBI:17390 )
Isoquinoline alkaloids (C02134 )
a small molecule (ALLOCRYPTOPINE )

Ontology

Not Available

Exogenous (HMDB: HMDB0302683)

Food

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Process

Not Available

Role

Biological role

Anti arrhythmic (HMDB: HMDB0302683)
Cardioactive (HMDB: HMDB0302683)

Industrial application

Oxytocic (HMDB: HMDB0302683)

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	2.38	ALOGPS
logP	2.65	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	15.98	ChemAxon
pKa (Strongest Basic)	5.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	101.73 m³·mol⁻¹	ChemAxon
Polarizability	39.23 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]+	187.697	32859911
AllCCS	[M+H-H2O]+	184.671	32859911
AllCCS	[M+Na]+	191.299	32859911
AllCCS	[M+NH4]+	190.496	32859911
AllCCS	[M-H]-	194.189	32859911
AllCCS	[M+Na-2H]-	194.021	32859911
AllCCS	[M+HCOO]-	193.988	32859911
DeepCCS	[M+H]+	190.833	30932474
DeepCCS	[M-H]-	188.475	30932474
DeepCCS	[M-2H]-	222.538	30932474
DeepCCS	[M+Na]+	197.766	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.6976 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.9 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1425.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	202.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	164.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	68.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	332.6 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	405.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	550.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	808.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	329.7 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	1144.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	255.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	417.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	399.0 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	72.6 seconds	40023050

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 - alpha-Allocryptopine 10V, Positive-QTOF	splash10-00di-0009000000-ce0c9de9daa7ecc957fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Allocryptopine 20V, Positive-QTOF	splash10-00dj-0609000000-3e7b629c694247ab37fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Allocryptopine 40V, Positive-QTOF	splash10-002f-1900000000-02589253879ac7231767	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Allocryptopine 10V, Negative-QTOF	splash10-014i-0009000000-c7ed985cf580bb10595d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Allocryptopine 20V, Negative-QTOF	splash10-0gb9-0009000000-2562c02bc56526e790dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Allocryptopine 40V, Negative-QTOF	splash10-006x-6269000000-7d9c64483d5fb3c07467	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Allocryptopine 10V, Positive-QTOF	splash10-00di-0009000000-ad1696003a3beba4181b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Allocryptopine 20V, Positive-QTOF	splash10-00di-0009000000-d594dd1aaea05b7b05f3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Allocryptopine 40V, Positive-QTOF	splash10-00e9-0079000000-c98f187cb22bdb279ca1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Allocryptopine 10V, Negative-QTOF	splash10-014i-0009000000-c0b0af865b3879fc49f6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Allocryptopine 20V, Negative-QTOF	splash10-014i-0009000000-7072102416df1e826f05	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Allocryptopine 40V, Negative-QTOF	splash10-000i-0049000000-df41ddb5e7027542be33	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

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

98570

PDB ID

Not Available

ChEBI ID

17390

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 alpha-Allocryptopine (HMDB0302683)

MOL for HMDB0302683 (alpha-Allocryptopine)

3D MOL for HMDB0302683 (alpha-Allocryptopine)

3D SDF for HMDB0302683 (alpha-Allocryptopine)

3D-SDF for HMDB0302683 (alpha-Allocryptopine)

PDB for HMDB0302683 (alpha-Allocryptopine)

3D PDB for HMDB0302683 (alpha-Allocryptopine)

SMILES for HMDB0302683 (alpha-Allocryptopine)

INCHI for HMDB0302683 (alpha-Allocryptopine)

Structure for HMDB0302683 (alpha-Allocryptopine)

3D Structure for HMDB0302683 (alpha-Allocryptopine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra