Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:11:16 UTC

Update Date

2022-03-07 02:54:04 UTC

HMDB ID

HMDB0034363

Secondary Accession Numbers

HMDB34363

Metabolite Identification

Common Name

Monocrotaline

Description

Monocrotaline belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. Based on a literature review very few articles have been published on Monocrotaline.

Structure

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

HMDB0034363
     RDKit          3D
Monocrotaline
 46 48  0  0  0  0  0  0  0  0999 V2000
   -1.3790   -2.0623   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -1.3822    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -0.8477    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -0.4830    2.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -0.8414    0.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   -1.1189    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -1.7441   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   -0.9823   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -0.3161    0.3198 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    0.9405   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.6477   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489    1.1930   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    1.6440   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    1.7385    0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105    1.6861    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    2.3626    1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    0.9680   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    1.9071   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133    0.6487   -1.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -0.2787    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -0.7720   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    0.0955    1.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    0.1719    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -1.4688   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -3.0961   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -2.2058   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -2.1538    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -1.7819    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -2.8311   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -1.6144   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -0.2630   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357   -1.6736   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834    0.6830   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797    1.4374    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854    2.4185   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955    0.9295   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    2.6394   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503    1.9571    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    2.8943   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891    1.4964   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473    1.4002   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -0.2346    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   -1.8626    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025   -0.6206   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -0.7400    2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    0.5154    1.8770 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 12 23  1  0
 20  2  1  0
 23  6  1  0
 23  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
M  END


  Mrv0541 02241216162D          

 23 25  0  0  0  0            999 V2000
    0.9211    1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    1.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    2.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204   -0.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -1.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430    1.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   -1.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233   -1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -2.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212   -1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -2.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034363

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3

> <INCHI_KEY>
QVCMHGGNRFRMAD-UHFFFAOYSA-N

> <FORMULA>
C16H23NO6

> <MOLECULAR_WEIGHT>
325.3569

> <EXACT_MASS>
325.152537473

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.74993839304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹⁶]hexadec-10-ene-3,7-dione

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.33238805366666635

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.941088741973061

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.494293063438146

> <JCHEM_PKA_STRONGEST_BASIC>
8.081809387477705

> <JCHEM_POLAR_SURFACE_AREA>
96.3

> <JCHEM_REFRACTIVITY>
80.7028

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monocrotaline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034363
     RDKit          3D
Monocrotaline
 46 48  0  0  0  0  0  0  0  0999 V2000
   -1.3790   -2.0623   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -1.3822    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -0.8477    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -0.4830    2.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -0.8414    0.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   -1.1189    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -1.7441   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   -0.9823   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -0.3161    0.3198 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    0.9405   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.6477   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489    1.1930   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    1.6440   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    1.7385    0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105    1.6861    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    2.3626    1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    0.9680   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    1.9071   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133    0.6487   -1.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -0.2787    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -0.7720   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    0.0955    1.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    0.1719    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -1.4688   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -3.0961   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -2.2058   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -2.1538    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -1.7819    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -2.8311   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -1.6144   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -0.2630   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357   -1.6736   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834    0.6830   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797    1.4374    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854    2.4185   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955    0.9295   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    2.6394   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503    1.9571    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    2.8943   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891    1.4964   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473    1.4002   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -0.2346    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   -1.8626    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025   -0.6206   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -0.7400    2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    0.5154    1.8770 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 12 23  1  0
 20  2  1  0
 23  6  1  0
 23  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  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       1.719   2.093   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.617   0.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.113   1.345   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.113   2.841   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.617   3.291   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.719   4.487   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.373   4.039   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.373   2.543   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.468  -0.747   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.971  -1.196   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.522  -2.692   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.869  -3.590   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.523   1.345   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.019   0.897   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.067   2.093   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.617  -0.448   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.113  -0.149   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.815  -2.093   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.169  -2.093   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.217  -3.291   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.721  -4.487   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.973  -3.141   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.225  -4.487   0.000  0.00  0.00           C+0
CONECT    1    2    5    8                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    1    7   13                                                  
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   16   18   20   22                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   11   19   21   23                                             
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0034363
HETATM    1  C1  UNL     1      -1.379  -2.062  -0.566  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.744  -1.382   0.718  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.530  -0.848   1.439  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.863  -0.483   2.603  1.00  0.00           O  
HETATM    5  O2  UNL     1       0.611  -0.841   0.793  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.912  -1.119   0.737  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.413  -1.744  -0.573  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.643  -0.982  -0.916  1.00  0.00           C  
HETATM    9  N1  UNL     1       4.015  -0.316   0.320  1.00  0.00           N  
HETATM   10  C7  UNL     1       4.650   0.940  -0.094  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.469   1.648  -0.667  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.349   1.193  -0.110  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.977   1.644  -0.413  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.142   1.739   0.695  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.211   1.686   0.776  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.728   2.363   1.736  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.160   0.968  -0.077  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.362   1.907  -0.281  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.713   0.649  -1.329  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.733  -0.279   0.556  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.935  -0.772  -0.179  1.00  0.00           C  
HETATM   22  O6  UNL     1      -3.159   0.096   1.846  1.00  0.00           O  
HETATM   23  C16 UNL     1       2.739   0.172   0.848  1.00  0.00           C  
HETATM   24  H1  UNL     1      -0.740  -1.469  -1.230  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.000  -3.096  -0.394  1.00  0.00           H  
HETATM   26  H3  UNL     1      -2.345  -2.206  -1.126  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.178  -2.154   1.381  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.369  -1.782   1.531  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.590  -2.831  -0.454  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.647  -1.614  -1.332  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.410  -0.263  -1.728  1.00  0.00           H  
HETATM   32  H9  UNL     1       4.436  -1.674  -1.263  1.00  0.00           H  
HETATM   33  H10 UNL     1       5.383   0.683  -0.887  1.00  0.00           H  
HETATM   34  H11 UNL     1       5.080   1.437   0.775  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.585   2.418  -1.432  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.595   0.930  -1.202  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.943   2.639  -0.918  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.850   1.957   0.735  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.965   2.894  -0.522  1.00  0.00           H  
HETATM   40  H17 UNL     1      -4.089   1.496  -0.982  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.847   1.400  -1.968  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.826  -0.235   0.199  1.00  0.00           H  
HETATM   43  H20 UNL     1      -4.057  -1.863   0.052  1.00  0.00           H  
HETATM   44  H21 UNL     1      -3.902  -0.621  -1.267  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.466  -0.740   2.292  1.00  0.00           H  
HETATM   46  H23 UNL     1       2.826   0.515   1.877  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   20   27
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   23   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   23
CONECT   10   11   33   34
CONECT   11   12   12   35
CONECT   12   13   23
CONECT   13   14   36   37
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   19   20
CONECT   18   38   39   40
CONECT   19   41
CONECT   20   21   22
CONECT   21   42   43   44
CONECT   22   45
CONECT   23   46
END

HMDB0034363
     RDKit          3D
Monocrotaline
 46 48  0  0  0  0  0  0  0  0999 V2000
   -1.3790   -2.0623   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -1.3822    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -0.8477    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -0.4830    2.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -0.8414    0.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   -1.1189    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -1.7441   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   -0.9823   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -0.3161    0.3198 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    0.9405   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.6477   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489    1.1930   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    1.6440   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    1.7385    0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105    1.6861    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    2.3626    1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    0.9680   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    1.9071   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133    0.6487   -1.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -0.2787    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -0.7720   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    0.0955    1.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    0.1719    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -1.4688   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -3.0961   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -2.2058   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -2.1538    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -1.7819    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -2.8311   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -1.6144   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -0.2630   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357   -1.6736   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834    0.6830   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797    1.4374    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854    2.4185   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955    0.9295   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    2.6394   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503    1.9571    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    2.8943   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891    1.4964   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473    1.4002   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -0.2346    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   -1.8626    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025   -0.6206   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -0.7400    2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    0.5154    1.8770 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 12 23  1  0
 20  2  1  0
 23  6  1  0
 23  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
14,19-dihydro-12,13-Dihydroxy-20-norcrotalanan-11,15-dione, 9ci	HMDB
Crotaline	HMDB
Monocrotalin	HMDB

Chemical Formula

C₁₆H₂₃NO₆

Average Molecular Weight

325.3569

Monoisotopic Molecular Weight

325.152537473

IUPAC Name

5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹⁶]hexadec-10-ene-3,7-dione

Traditional Name

monocrotaline

CAS Registry Number

315-22-0

SMILES

CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23

InChI Identifier

InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3

InChI Key

QVCMHGGNRFRMAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolizines

Sub Class

Not Available

Direct Parent

Pyrrolizines

Alternative Parents

Substituents

Pyrrolizine
Dicarboxylic acid or derivatives
N-alkylpyrrolidine
Pyrrolidine
Pyrroline
Tertiary alcohol
1,2-diol
Amino acid or derivatives
Carboxylic acid ester
Lactone
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Oxacycle
Azacycle
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034363)
Cytoplasm (HMDB: HMDB0034363)

Cytoplasm (HMDB: HMDB0034363)
Extracellular (HMDB: HMDB0034363)

Source

Exogenous

Food

Food (HMDB: HMDB0034363)

Not Available

Nutrient (HMDB: HMDB0034363)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	202 - 203 °C	Not Available
Boiling Point	537.30 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	901900 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-0.370 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	25 g/L	ALOGPS
logP	0.22	ALOGPS
logP	-0.33	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	11.49	ChemAxon
pKa (Strongest Basic)	8.08	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	80.7 m³·mol⁻¹	ChemAxon
Polarizability	32.75 Å³	ChemAxon
Number of Rings	3	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]+	175.18	31661259
DarkChem	[M-H]-	170.215	31661259
DeepCCS	[M-2H]-	208.307	30932474
DeepCCS	[M+Na]+	183.647	30932474
AllCCS	[M+H]+	174.3	32859911
AllCCS	[M+H-H2O]+	171.1	32859911
AllCCS	[M+NH4]+	177.2	32859911
AllCCS	[M+Na]+	178.0	32859911
AllCCS	[M-H]-	178.3	32859911
AllCCS	[M+Na-2H]-	178.3	32859911
AllCCS	[M+HCOO]-	178.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Monocrotaline	CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23	3373.6	Standard polar	33892256
Monocrotaline	CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23	2225.8	Standard non polar	33892256
Monocrotaline	CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23	2448.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Monocrotaline,1TMS,isomer #1	CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O[Si](C)(C)C)C1(C)O)C23	2685.4	Semi standard non polar	33892256
Monocrotaline,1TMS,isomer #2	CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O[Si](C)(C)C)C23	2656.5	Semi standard non polar	33892256
Monocrotaline,2TMS,isomer #1	CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O[Si](C)(C)C)C1(C)O[Si](C)(C)C)C23	2743.5	Semi standard non polar	33892256
Monocrotaline,1TBDMS,isomer #1	CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1(C)O)C23	2927.5	Semi standard non polar	33892256
Monocrotaline,1TBDMS,isomer #2	CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O[Si](C)(C)C(C)(C)C)C23	2896.9	Semi standard non polar	33892256
Monocrotaline,2TBDMS,isomer #1	CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C)C23	3174.1	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 - Monocrotaline GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-5039000000-be431a72ae4b26b9c540	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monocrotaline GC-MS (2 TMS) - 70eV, Positive	splash10-0fmi-9002300000-de7b880e17ff3932cd2a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monocrotaline 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 - Monocrotaline LC-ESI-qTof , Positive-QTOF	splash10-03fr-0951000000-6ce5bd53cff87a0f5381	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Monocrotaline , positive-QTOF	splash10-03fr-0951000000-6ce5bd53cff87a0f5381	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monocrotaline 10V, Positive-QTOF	splash10-004i-0729000000-d4ce0e247a5922cf9ec4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monocrotaline 20V, Positive-QTOF	splash10-009i-2924000000-a07b6371332d19772c4a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monocrotaline 40V, Positive-QTOF	splash10-00xr-6900000000-d98c0669fb530bbc8909	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monocrotaline 10V, Negative-QTOF	splash10-0079-0946000000-e90518d28e586e6ad4c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monocrotaline 20V, Negative-QTOF	splash10-0079-4912000000-1e0a97c9590ea14fd6b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monocrotaline 40V, Negative-QTOF	splash10-05g3-9700000000-15c719bd643262d06008	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monocrotaline 10V, Positive-QTOF	splash10-004i-0009000000-c97d8d70bc6fcf08982c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monocrotaline 20V, Positive-QTOF	splash10-004i-0009000000-ffa0b158dbd64bc24e63	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monocrotaline 40V, Positive-QTOF	splash10-004j-0049000000-a57ed466b0a11f2d30ce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monocrotaline 10V, Negative-QTOF	splash10-00di-0009000000-a10aed77f13f4519e5f7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monocrotaline 20V, Negative-QTOF	splash10-05fr-0009000000-b17fa0c0171fe0b9721c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monocrotaline 40V, Negative-QTOF	splash10-0595-0097000000-bf7b16d53c858ba7aa6d	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

4246

PDB ID

Not Available

ChEBI ID

6980

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1261641

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Zakrzewicz A, Kouri FM, Nejman B, Kwapiszewska G, Hecker M, Sandu R, Dony E, Seeger W, Schermuly RT, Eickelberg O, Morty RE: The transforming growth factor-beta/Smad2,3 signalling axis is impaired in experimental pulmonary hypertension. Eur Respir J. 2007 Jun;29(6):1094-104. Epub 2007 Mar 28. [PubMed:17392319 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Monocrotaline (HMDB0034363)

MOL for HMDB0034363 (Monocrotaline)

3D MOL for HMDB0034363 (Monocrotaline)

3D SDF for HMDB0034363 (Monocrotaline)

3D-SDF for HMDB0034363 (Monocrotaline)

PDB for HMDB0034363 (Monocrotaline)

3D PDB for HMDB0034363 (Monocrotaline)

SMILES for HMDB0034363 (Monocrotaline)

INCHI for HMDB0034363 (Monocrotaline)

Structure for HMDB0034363 (Monocrotaline)

3D Structure for HMDB0034363 (Monocrotaline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra