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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:50 UTC

Update Date

2022-03-07 02:52:29 UTC

HMDB ID

HMDB0030272

Secondary Accession Numbers

HMDB30272

Metabolite Identification

Common Name

Carpaine

Description

Carpaine belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Carpaine has been detected, but not quantified in, a few different foods, such as fenugreeks (Trigonella foenum-graecum), fruits, and papayas (Carica papaya). This could make carpaine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Carpaine.

Structure

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


  Mrv0541 02241219062D          

 34 36  0  0  0  0            999 V2000
    1.5371   -2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2652    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0030272
     RDKit          3D
Carpaine
 84 86  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241219062D          

 34 36  0  0  0  0            999 V2000
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  2  3  1  0  0  0  0
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  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  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030272

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1NC2CCC1OC(=O)CCCCCCCC1CCC(OC(=O)CCCCCCC2)C(C)N1

> <INCHI_IDENTIFIER>
InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3

> <INCHI_KEY>
AMSCMASJCYVAIF-UHFFFAOYSA-N

> <FORMULA>
C28H50N2O4

> <MOLECULAR_WEIGHT>
478.7076

> <EXACT_MASS>
478.377058098

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
57.12076516902798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.2¹¹,¹⁴]triacontane-3,16-dione

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
5.899795693999998

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.89867226939918

> <JCHEM_POLAR_SURFACE_AREA>
76.66

> <JCHEM_REFRACTIVITY>
134.6754

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carpaine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030272
     RDKit          3D
Carpaine
 84 86  0  0  0  0  0  0  0  0999 V2000
    6.3131   -1.7236   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397   -0.9106    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031    0.4100   -0.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    1.0912    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    2.5361   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    3.2874   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    3.3255    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    4.6040   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    4.9524    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391    5.2114    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527    3.9214   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541    3.3602    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    3.6645    2.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    2.5072    0.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    1.5358   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784    0.5329   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -0.4495    0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -1.1993    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -2.3032   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -3.6217    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -4.3722   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930   -3.7671    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -4.6840   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -4.6495    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -3.4373    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -3.7686   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -4.7735   -0.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -2.9535    0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -1.5631    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -0.9378   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    0.4654   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -0.4437   -0.4777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367    0.9690   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809    1.4930    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -2.0899   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0845   -1.0233   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7419   -2.5680    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   -0.9691    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730    0.4712   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388    0.8948    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    3.0478    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650    2.7398   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    4.3625   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    2.9816   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    2.5012   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    3.4508    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    4.3861   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    5.4138   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    5.8642    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    4.1328    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    5.8150   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    5.7470    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741    3.1766   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    4.1832   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    2.0813   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    1.0597    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    0.0489   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    0.1211    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -1.1818    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -1.7395    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404   -2.4249   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -2.0144   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599   -4.2493   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772   -3.5608    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631   -4.3772   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -5.4020    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -3.6751    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.7734   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -5.7104   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -4.3274   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -5.5714    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -4.5405    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   -3.0712    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -2.6336    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -1.3739    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -1.5064   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -0.8917   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    0.2662    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    0.9698   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2119   -0.7253   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533    1.3961   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8807    0.8653    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2718    2.5542    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3948    1.5599    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  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  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 26 27  2  0
 26 28  1  0
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 29 30  1  0
 30 31  1  0
 18 32  1  0
 32 33  1  0
 33 34  1  0
 29  2  1  0
 31  4  1  0
 33 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
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  8 47  1  0
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 15 55  1  0
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 25 73  1  0
 25 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  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       2.869  -5.209   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.869  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.927  -2.792   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.774  -1.282   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.681  -0.074   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.228   1.435   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.134   2.794   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.228   4.153   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.869   3.397   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.510   4.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.359   5.663   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.001   6.116   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.358   5.512   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.812   4.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.322   3.397   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.473   1.887   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.832   1.133   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.134  -0.377   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.227  -1.584   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.832  -3.095   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.624  -4.151   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.624  -5.662   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.264  -6.417   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.905  -5.814   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.302  -6.568   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.812  -6.266   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.568  -7.776   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      -2.264  -3.397   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -0.905  -4.151   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.302  -3.397   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       4.228   5.663   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.869   6.266   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.869   7.776   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.566   6.569   0.000  0.00  0.00           O+0
CONECT    1    2   26                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   32                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26    1   25   27                                                  
CONECT   27   26                                                            
CONECT   28   21   29                                                       
CONECT   29   24   28   30                                                  
CONECT   30   29                                                            
CONECT   31    8   32                                                       
CONECT   32   11   31   33                                                  
CONECT   33   32                                                            
CONECT   34   13                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0030272
HETATM    1  C1  UNL     1       6.313  -1.724  -0.424  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.340  -0.911   0.439  1.00  0.00           C  
HETATM    3  N1  UNL     1       5.303   0.410  -0.109  1.00  0.00           N  
HETATM    4  C3  UNL     1       4.026   1.091   0.159  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.236   2.536  -0.023  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.124   3.287  -0.676  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.867   3.325   0.157  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.116   4.604  -0.240  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.057   4.952   0.756  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.239   5.211   0.048  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.953   3.921  -0.307  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.654   3.360   0.871  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.288   3.664   2.030  1.00  0.00           O  
HETATM   14  O2  UNL     1      -3.705   2.507   0.693  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.763   1.536  -0.358  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.678   0.533  -0.087  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.203  -0.450   0.932  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.337  -1.199   0.326  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.733  -2.303  -0.551  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.692  -3.622   0.155  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.453  -4.372  -0.348  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.193  -3.767   0.210  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.047  -4.684  -0.162  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.958  -4.649   0.958  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.852  -3.437   0.786  1.00  0.00           C  
HETATM   26  C23 UNL     1       3.040  -3.769  -0.037  1.00  0.00           C  
HETATM   27  O3  UNL     1       3.002  -4.773  -0.812  1.00  0.00           O  
HETATM   28  O4  UNL     1       4.157  -2.954   0.076  1.00  0.00           O  
HETATM   29  C24 UNL     1       3.976  -1.563   0.239  1.00  0.00           C  
HETATM   30  C25 UNL     1       3.410  -0.938  -1.042  1.00  0.00           C  
HETATM   31  C26 UNL     1       2.940   0.465  -0.628  1.00  0.00           C  
HETATM   32  N2  UNL     1      -5.220  -0.444  -0.478  1.00  0.00           N  
HETATM   33  C27 UNL     1      -5.137   0.969  -0.369  1.00  0.00           C  
HETATM   34  C28 UNL     1      -5.981   1.493   0.802  1.00  0.00           C  
HETATM   35  H1  UNL     1       5.759  -2.090  -1.327  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.085  -1.023  -0.831  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.742  -2.568   0.114  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.696  -0.969   1.467  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.573   0.471  -1.098  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.839   0.895   1.255  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.439   3.048   0.961  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.165   2.740  -0.626  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.469   4.362  -0.752  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.937   2.982  -1.724  1.00  0.00           H  
HETATM   45  H11 UNL     1       1.179   2.501  -0.028  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.145   3.451   1.210  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.671   4.386  -1.253  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.855   5.414  -0.412  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.361   5.864   1.300  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.067   4.133   1.469  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.143   5.815  -0.867  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.903   5.747   0.785  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.274   3.177  -0.742  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.702   4.183  -1.110  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.491   2.081  -1.294  1.00  0.00           H  
HETATM   56  H22 UNL     1      -1.821   1.060   0.384  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.307   0.049  -1.000  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.462   0.121   1.845  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.425  -1.182   1.239  1.00  0.00           H  
HETATM   60  H26 UNL     1      -4.867  -1.739   1.159  1.00  0.00           H  
HETATM   61  H27 UNL     1      -4.340  -2.425  -1.490  1.00  0.00           H  
HETATM   62  H28 UNL     1      -2.727  -2.014  -0.880  1.00  0.00           H  
HETATM   63  H29 UNL     1      -4.560  -4.249  -0.180  1.00  0.00           H  
HETATM   64  H30 UNL     1      -3.677  -3.561   1.244  1.00  0.00           H  
HETATM   65  H31 UNL     1      -2.463  -4.377  -1.459  1.00  0.00           H  
HETATM   66  H32 UNL     1      -2.534  -5.402   0.012  1.00  0.00           H  
HETATM   67  H33 UNL     1      -1.321  -3.675   1.298  1.00  0.00           H  
HETATM   68  H34 UNL     1      -0.956  -2.773  -0.199  1.00  0.00           H  
HETATM   69  H35 UNL     1      -0.413  -5.710  -0.374  1.00  0.00           H  
HETATM   70  H36 UNL     1       0.444  -4.327  -1.086  1.00  0.00           H  
HETATM   71  H37 UNL     1       1.568  -5.571   0.901  1.00  0.00           H  
HETATM   72  H38 UNL     1       0.431  -4.540   1.922  1.00  0.00           H  
HETATM   73  H39 UNL     1       2.146  -3.071   1.804  1.00  0.00           H  
HETATM   74  H40 UNL     1       1.238  -2.634   0.345  1.00  0.00           H  
HETATM   75  H41 UNL     1       3.300  -1.374   1.071  1.00  0.00           H  
HETATM   76  H42 UNL     1       2.508  -1.506  -1.353  1.00  0.00           H  
HETATM   77  H43 UNL     1       4.172  -0.892  -1.832  1.00  0.00           H  
HETATM   78  H44 UNL     1       2.049   0.266   0.038  1.00  0.00           H  
HETATM   79  H45 UNL     1       2.656   0.970  -1.552  1.00  0.00           H  
HETATM   80  H46 UNL     1      -6.212  -0.725  -0.226  1.00  0.00           H  
HETATM   81  H47 UNL     1      -5.653   1.396  -1.281  1.00  0.00           H  
HETATM   82  H48 UNL     1      -6.881   0.865   0.893  1.00  0.00           H  
HETATM   83  H49 UNL     1      -6.272   2.554   0.553  1.00  0.00           H  
HETATM   84  H50 UNL     1      -5.395   1.560   1.729  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   29   38
CONECT    3    4   39
CONECT    4    5   31   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   33   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   32   60
CONECT   19   20   61   62
CONECT   20   21   63   64
CONECT   21   22   65   66
CONECT   22   23   67   68
CONECT   23   24   69   70
CONECT   24   25   71   72
CONECT   25   26   73   74
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   75
CONECT   30   31   76   77
CONECT   31   78   79
CONECT   32   33   80
CONECT   33   34   81
CONECT   34   82   83   84
END

HMDB0030272
     RDKit          3D
Carpaine
 84 86  0  0  0  0  0  0  0  0999 V2000
    6.3131   -1.7236   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397   -0.9106    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031    0.4100   -0.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    1.0912    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    2.5361   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    3.2874   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    3.3255    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    4.6040   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    4.9524    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391    5.2114    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527    3.9214   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541    3.3602    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    3.6645    2.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    2.5072    0.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    1.5358   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784    0.5329   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -0.4495    0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -1.1993    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -2.3032   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -3.6217    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -4.3722   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930   -3.7671    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -4.6840   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -4.6495    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -3.4373    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -3.7686   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -4.7735   -0.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -2.9535    0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -1.5631    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -0.9378   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    0.4654   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -0.4437   -0.4777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367    0.9690   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809    1.4930    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -2.0899   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0845   -1.0233   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7419   -2.5680    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   -0.9691    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730    0.4712   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388    0.8948    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    3.0478    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650    2.7398   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    4.3625   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    2.9816   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    2.5012   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    3.4508    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    4.3861   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    5.4138   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    5.8642    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    4.1328    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    5.8150   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    5.7470    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741    3.1766   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    4.1832   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    2.0813   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    1.0597    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    0.0489   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    0.1211    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -1.1818    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -1.7395    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404   -2.4249   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -2.0144   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599   -4.2493   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772   -3.5608    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631   -4.3772   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -5.4020    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -3.6751    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.7734   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -5.7104   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -4.3274   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -5.5714    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -4.5405    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   -3.0712    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -2.6336    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -1.3739    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -1.5064   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -0.8917   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    0.2662    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    0.9698   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2119   -0.7253   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533    1.3961   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8807    0.8653    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2718    2.5542    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3948    1.5599    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  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  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 18 32  1  0
 32 33  1  0
 33 34  1  0
 29  2  1  0
 31  4  1  0
 33 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₅₀N₂O₄

Average Molecular Weight

478.7076

Monoisotopic Molecular Weight

478.377058098

IUPAC Name

13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.2¹¹,¹⁴]triacontane-3,16-dione

Traditional Name

carpaine

CAS Registry Number

3463-92-1

SMILES

CC1NC2CCC1OC(=O)CCCCCCCC1CCC(OC(=O)CCCCCCC2)C(C)N1

InChI Identifier

InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3

InChI Key

AMSCMASJCYVAIF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Dicarboxylic acid or derivatives
Piperidine
Amino acid or derivatives
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Secondary aliphatic amine
Oxacycle
Secondary amine
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030272)

Cellular substructure

Membrane (HMDB: HMDB0030272)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030272)

Source

Endogenous

Endogenous (HMDB: HMDB0030272)

Plant

Plant (HMDB: HMDB0030272)

Exogenous

Food

Food (HMDB: HMDB0030272)

Fruit

Fruits (FooDB: FOOD00871)

Tropical fruit

Papaya (FooDB: FOOD00041)

Herb and spice

Herb

Fenugreek (FooDB: FOOD00186)

Process

Not Available

Role

Biological role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

central nervous system depressant (HMDB: HMDB0030272)
diuretic (HMDB: HMDB0030272)
vasoconstrictor agent (HMDB: HMDB0030272)

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0030272)
protisticide (HMDB: HMDB0030272)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	119 - 120 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.017 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00082 g/L	ALOGPS
logP	4.48	ALOGPS
logP	5.9	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	9.9	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	76.66 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	134.68 m³·mol⁻¹	ChemAxon
Polarizability	57.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	214.829	31661259
DarkChem	[M-H]-	210.002	31661259
DeepCCS	[M+H]+	216.135	30932474
DeepCCS	[M-H]-	213.613	30932474
DeepCCS	[M-2H]-	247.662	30932474
DeepCCS	[M+Na]+	223.015	30932474
AllCCS	[M+H]+	230.4	32859911
AllCCS	[M+H-H2O]+	228.7	32859911
AllCCS	[M+NH4]+	232.0	32859911
AllCCS	[M+Na]+	232.4	32859911
AllCCS	[M-H]-	220.8	32859911
AllCCS	[M+Na-2H]-	222.6	32859911
AllCCS	[M+HCOO]-	224.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carpaine	CC1NC2CCC1OC(=O)CCCCCCCC1CCC(OC(=O)CCCCCCC2)C(C)N1	3915.6	Standard polar	33892256
Carpaine	CC1NC2CCC1OC(=O)CCCCCCCC1CCC(OC(=O)CCCCCCC2)C(C)N1	3534.4	Standard non polar	33892256
Carpaine	CC1NC2CCC1OC(=O)CCCCCCCC1CCC(OC(=O)CCCCCCC2)C(C)N1	3722.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carpaine,1TMS,isomer #1	CC1NC2CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)OC1CC2)N([Si](C)(C)C)C3C	3967.2	Semi standard non polar	33892256
Carpaine,1TMS,isomer #1	CC1NC2CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)OC1CC2)N([Si](C)(C)C)C3C	3604.5	Standard non polar	33892256
Carpaine,2TMS,isomer #1	CC1C2CCC(CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)O2)N([Si](C)(C)C)C3C)N1[Si](C)(C)C	3930.5	Semi standard non polar	33892256
Carpaine,2TMS,isomer #1	CC1C2CCC(CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)O2)N([Si](C)(C)C)C3C)N1[Si](C)(C)C	3667.2	Standard non polar	33892256
Carpaine,1TBDMS,isomer #1	CC1NC2CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)OC1CC2)N([Si](C)(C)C(C)(C)C)C3C	4175.2	Semi standard non polar	33892256
Carpaine,1TBDMS,isomer #1	CC1NC2CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)OC1CC2)N([Si](C)(C)C(C)(C)C)C3C	3838.0	Standard non polar	33892256
Carpaine,2TBDMS,isomer #1	CC1C2CCC(CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)O2)N([Si](C)(C)C(C)(C)C)C3C)N1[Si](C)(C)C(C)(C)C	4339.3	Semi standard non polar	33892256
Carpaine,2TBDMS,isomer #1	CC1C2CCC(CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)O2)N([Si](C)(C)C(C)(C)C)C3C)N1[Si](C)(C)C(C)(C)C	4081.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carpaine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-1000900000-2e147aee0819e3c44ed9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carpaine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carpaine 10V, Negative-QTOF	splash10-004i-0000900000-64470a29cca38899ca21	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carpaine 20V, Negative-QTOF	splash10-004i-0000900000-c676af29fb32f314a648	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carpaine 40V, Negative-QTOF	splash10-03dl-0000900000-88f5d6bfc87a72056dff	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carpaine 10V, Negative-QTOF	splash10-004i-0000900000-fbe34a22d09b1169b0f0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carpaine 20V, Negative-QTOF	splash10-004i-0000900000-fbe34a22d09b1169b0f0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carpaine 40V, Negative-QTOF	splash10-01t9-0000900000-0257608f186920216cbc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carpaine 10V, Positive-QTOF	splash10-004i-0000900000-8323d3ae9982b07c31d4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carpaine 20V, Positive-QTOF	splash10-004i-0000900000-e181407356dc1c703dec	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carpaine 40V, Positive-QTOF	splash10-03fr-0000900000-92a34d38ca3b7371046f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carpaine 10V, Positive-QTOF	splash10-004i-0000900000-495a2be07010cad79068	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carpaine 20V, Positive-QTOF	splash10-004i-0000900000-495a2be07010cad79068	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carpaine 40V, Positive-QTOF	splash10-01t9-0000900000-bb48d2c2ddde2c1a2913	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002103

KNApSAcK ID

C00002026

Chemspider ID

93071

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carpaine

METLIN ID

Not Available

PubChem Compound

103019

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1818581

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Carpaine (HMDB0030272)

MOL for HMDB0030272 (Carpaine)

3D MOL for HMDB0030272 (Carpaine)

3D SDF for HMDB0030272 (Carpaine)

3D-SDF for HMDB0030272 (Carpaine)

PDB for HMDB0030272 (Carpaine)

3D PDB for HMDB0030272 (Carpaine)

SMILES for HMDB0030272 (Carpaine)

INCHI for HMDB0030272 (Carpaine)

Structure for HMDB0030272 (Carpaine)

3D Structure for HMDB0030272 (Carpaine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra