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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:29:24 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039123

Secondary Accession Numbers

HMDB39123

Metabolite Identification

Common Name

Humilixanthin

Description

Humilixanthin belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Humilixanthin has been detected, but not quantified in, common beets (Beta vulgaris) and root vegetables. This could make humilixanthin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Humilixanthin.

Structure

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

HMDB0039123
     RDKit          3D
Humilixanthin
 41 41  0  0  0  0  0  0  0  0999 V2000
   -2.1351   -3.1863   -0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135   -2.5100    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -3.1463    1.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -1.0747    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -0.4595    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    0.9987    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762    1.5589    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    0.8933    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.3438    0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -0.9452    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    0.0676    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641   -0.4590    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566    0.7343    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9915    0.4056    0.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816   -1.7679   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212   -2.4439   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -1.8550   -2.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    1.8099    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    1.0617    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860    1.0568   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053   -0.0296   -0.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7959    2.2122   -0.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -0.2928    1.2809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -3.0183    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321   -0.9823   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    2.6590    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    1.5332    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -1.6549    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    0.6725    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    0.8017   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -1.3193    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9707   -0.7850   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    1.1213    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    1.5129   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5080    1.2079    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -2.7350   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    2.7520    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    2.1754   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    1.6056    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291    2.8630   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -0.6943    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23  4  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
 23 41  1  0
M  END


  Mrv0541 02241217592D          

 23 23  0  0  0  0            999 V2000
   -2.1240    0.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653   -1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653   -1.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    0.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438    0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -0.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    1.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438    1.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240    1.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    1.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868   -0.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039123

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/b8-3+,15-4+

> <INCHI_KEY>
RVPIQBBRHBAQKG-UMBPYZIISA-N

> <FORMULA>
C14H18N2O7

> <MOLECULAR_WEIGHT>
326.3019

> <EXACT_MASS>
326.11140094

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
31.841357788187825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z)-4-[(2E)-2-[(1-carboxy-4-hydroxybutyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-3.1380869868046175

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.468888590907782

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6919107209999065

> <JCHEM_PKA_STRONGEST_BASIC>
8.670349649555195

> <JCHEM_POLAR_SURFACE_AREA>
156.51999999999998

> <JCHEM_REFRACTIVITY>
79.366

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-4-[(2E)-2-[(1-carboxy-4-hydroxybutyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039123
     RDKit          3D
Humilixanthin
 41 41  0  0  0  0  0  0  0  0999 V2000
   -2.1351   -3.1863   -0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135   -2.5100    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -3.1463    1.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -1.0747    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -0.4595    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    0.9987    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762    1.5589    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    0.8933    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.3438    0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -0.9452    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    0.0676    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641   -0.4590    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566    0.7343    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9915    0.4056    0.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816   -1.7679   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212   -2.4439   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -1.8550   -2.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    1.8099    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    1.0617    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860    1.0568   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053   -0.0296   -0.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7959    2.2122   -0.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -0.2928    1.2809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -3.0183    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321   -0.9823   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    2.6590    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    1.5332    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -1.6549    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    0.6725    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    0.8017   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -1.3193    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9707   -0.7850   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    1.1213    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    1.5129   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5080    1.2079    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -2.7350   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    2.7520    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    2.1754   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    1.6056    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291    2.8630   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -0.6943    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23  4  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
 23 41  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  N   UNK     0      -3.965   0.375   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.618   1.122   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.271   0.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.271  -1.122   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.618  -1.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.965  -1.122   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.162  -1.870   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.162  -3.366   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.075  -1.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.271  -1.122   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.271   0.375   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.618   1.122   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.815   0.375   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.162   1.122   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.509   0.375   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.509  -1.122   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.271   3.366   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.618   2.618   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.815   3.366   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.965   3.366   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.618   2.618   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.271   3.366   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.509  -1.122   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8   23                                                  
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   12   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21    2   20   22                                                  
CONECT   22   21                                                            
CONECT   23    7                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0039123
HETATM    1  O1  UNL     1      -2.135  -3.186  -0.047  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.014  -2.510   0.544  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.108  -3.146   1.107  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.861  -1.075   0.622  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.814  -0.460   0.084  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.757   0.999   0.221  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.576   1.559   0.285  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.703   0.893   0.238  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.962  -0.344   0.138  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.292  -0.945   0.097  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.354   0.068   0.377  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.764  -0.459   0.358  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.657   0.734   0.691  1.00  0.00           C  
HETATM   14  O3  UNL     1       6.992   0.406   0.712  1.00  0.00           O  
HETATM   15  C11 UNL     1       2.482  -1.768  -1.092  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.521  -2.444  -1.241  1.00  0.00           O  
HETATM   17  O5  UNL     1       1.532  -1.855  -2.125  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.995   1.810   0.286  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.144   1.062   0.882  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.286   1.057  -0.080  1.00  0.00           C  
HETATM   21  O6  UNL     1      -5.805  -0.030  -0.405  1.00  0.00           O  
HETATM   22  O7  UNL     1      -5.796   2.212  -0.629  1.00  0.00           O  
HETATM   23  N2  UNL     1      -3.837  -0.293   1.281  1.00  0.00           N  
HETATM   24  H1  UNL     1      -5.000  -3.018   0.645  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.032  -0.982  -0.437  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.573   2.659   0.385  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.601   1.533   0.291  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.300  -1.655   0.978  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.144   0.673   1.281  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.314   0.802  -0.486  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.944  -1.319   1.002  1.00  0.00           H  
HETATM   32  H9  UNL     1       4.971  -0.785  -0.702  1.00  0.00           H  
HETATM   33  H10 UNL     1       5.331   1.121   1.679  1.00  0.00           H  
HETATM   34  H11 UNL     1       5.452   1.513  -0.078  1.00  0.00           H  
HETATM   35  H12 UNL     1       7.508   1.208   0.447  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.017  -2.735  -2.278  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.759   2.752   0.863  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.196   2.175  -0.755  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.456   1.606   1.809  1.00  0.00           H  
HETATM   40  H17 UNL     1      -6.329   2.863  -0.042  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.365  -0.694   2.086  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5    5   23
CONECT    5    6   25
CONECT    6    7    7   18
CONECT    7    8   26
CONECT    8    9    9   27
CONECT    9   10
CONECT   10   11   15   28
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   14   33   34
CONECT   14   35
CONECT   15   16   16   17
CONECT   17   36
CONECT   18   19   37   38
CONECT   19   20   23   39
CONECT   20   21   21   22
CONECT   22   40
CONECT   23   41
END

HMDB0039123
     RDKit          3D
Humilixanthin
 41 41  0  0  0  0  0  0  0  0999 V2000
   -2.1351   -3.1863   -0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135   -2.5100    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -3.1463    1.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -1.0747    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -0.4595    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    0.9987    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762    1.5589    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    0.8933    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.3438    0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -0.9452    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    0.0676    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641   -0.4590    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566    0.7343    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9915    0.4056    0.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816   -1.7679   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212   -2.4439   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -1.8550   -2.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    1.8099    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    1.0617    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860    1.0568   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053   -0.0296   -0.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7959    2.2122   -0.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -0.2928    1.2809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -3.0183    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321   -0.9823   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    2.6590    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    1.5332    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -1.6549    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    0.6725    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    0.8017   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -1.3193    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9707   -0.7850   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    1.1213    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    1.5129   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5080    1.2079    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -2.7350   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    2.7520    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    2.1754   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    1.6056    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291    2.8630   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -0.6943    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23  4  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
 23 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(4Z)-4-[(2E)-2-[(1-Carboxy-4-hydroxybutyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate	HMDB

Chemical Formula

C₁₄H₁₈N₂O₇

Average Molecular Weight

326.3019

Monoisotopic Molecular Weight

326.11140094

IUPAC Name

(4Z)-4-[(2E)-2-[(1-carboxy-4-hydroxybutyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

Traditional Name

(4Z)-4-[(2E)-2-[(1-carboxy-4-hydroxybutyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

CAS Registry Number

111534-70-4

SMILES

OCCCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/b8-3+,15-4+

InChI Key

RVPIQBBRHBAQKG-UMBPYZIISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Tricarboxylic acid or derivatives
Tetrahydropyridine
Hydropyridine
Shiff base
Amino acid
Aldimine
Carboxylic acid
Secondary aliphatic amine
Enamine
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Imine
Organic oxygen compound
Primary alcohol
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039123)
Cytoplasm (HMDB: HMDB0039123)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039123)

Source

Exogenous

Exogenous (HMDB: HMDB0039123)

Food

Food (HMDB: HMDB0039123)

Vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0039123)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039123)

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
Water Solubility	0.28 g/L	ALOGPS
logP	0.34	ALOGPS
logP	-3.1	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	1.69	ChemAxon
pKa (Strongest Basic)	8.67	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	156.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	79.37 m³·mol⁻¹	ChemAxon
Polarizability	31.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M+H]+	175.125	30932474
DeepCCS	[M-H]-	172.767	30932474
DeepCCS	[M-2H]-	206.153	30932474
DeepCCS	[M+Na]+	182.356	30932474
AllCCS	[M+H]+	172.2	32859911
AllCCS	[M+H-H2O]+	169.3	32859911
AllCCS	[M+NH4]+	174.8	32859911
AllCCS	[M+Na]+	175.6	32859911
AllCCS	[M-H]-	173.0	32859911
AllCCS	[M+Na-2H]-	173.1	32859911
AllCCS	[M+HCOO]-	173.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.27 minutes	32390414
Predicted by Siyang on May 30, 2022	10.816 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.79 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	375.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	751.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	226.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	58.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	59.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	267.5 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	286.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	795.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	645.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	94.3 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	1045.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	207.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	225.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	608.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	288.3 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	383.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Humilixanthin	OCCCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O	4604.8	Standard polar	33892256
Humilixanthin	OCCCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O	2089.8	Standard non polar	33892256
Humilixanthin	OCCCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O	3272.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Humilixanthin,1TMS,isomer #1	C[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1)C(=O)O	3114.5	Semi standard non polar	33892256
Humilixanthin,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCCO)C(=O)O)CC(C(=O)O)N1	3029.1	Semi standard non polar	33892256
Humilixanthin,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1C/C(=C/C=N/C(CCCO)C(=O)O)C=C(C(=O)O)N1	3049.1	Semi standard non polar	33892256
Humilixanthin,1TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCO)/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1	3072.5	Semi standard non polar	33892256
Humilixanthin,1TMS,isomer #5	C[Si](C)(C)N1C(C(=O)O)=C/C(=C\C=N\C(CCCO)C(=O)O)CC1C(=O)O	3058.3	Semi standard non polar	33892256
Humilixanthin,2TMS,isomer #1	C[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C1)C(=O)O	2975.1	Semi standard non polar	33892256
Humilixanthin,2TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCCO)/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	2989.3	Semi standard non polar	33892256
Humilixanthin,2TMS,isomer #2	C[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C1)C(=O)O	2994.9	Semi standard non polar	33892256
Humilixanthin,2TMS,isomer #3	C[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1)C(=O)O[Si](C)(C)C	3020.8	Semi standard non polar	33892256
Humilixanthin,2TMS,isomer #4	C[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1)C(=O)O	3043.1	Semi standard non polar	33892256
Humilixanthin,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCCO)C(=O)O[Si](C)(C)C)CC(C(=O)O)N1	2965.8	Semi standard non polar	33892256
Humilixanthin,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCCO)C(=O)O)CC(C(=O)O[Si](C)(C)C)N1	2940.0	Semi standard non polar	33892256
Humilixanthin,2TMS,isomer #7	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCCO)C(=O)O)CC(C(=O)O)N1[Si](C)(C)C	2985.9	Semi standard non polar	33892256
Humilixanthin,2TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCCO)/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C1	2974.0	Semi standard non polar	33892256
Humilixanthin,2TMS,isomer #9	C[Si](C)(C)OC(=O)C1C/C(=C/C=N/C(CCCO)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C	2990.2	Semi standard non polar	33892256
Humilixanthin,3TMS,isomer #1	C[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C1)C(=O)O	2911.4	Semi standard non polar	33892256
Humilixanthin,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCCO)/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1	2961.9	Semi standard non polar	33892256
Humilixanthin,3TMS,isomer #2	C[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C1)C(=O)O[Si](C)(C)C	2926.5	Semi standard non polar	33892256
Humilixanthin,3TMS,isomer #3	C[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C1)C(=O)O	2976.4	Semi standard non polar	33892256
Humilixanthin,3TMS,isomer #4	C[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	2951.3	Semi standard non polar	33892256
Humilixanthin,3TMS,isomer #5	C[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1)C(=O)O	2990.3	Semi standard non polar	33892256
Humilixanthin,3TMS,isomer #6	C[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1)C(=O)O[Si](C)(C)C	2986.2	Semi standard non polar	33892256
Humilixanthin,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCCO)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1	2923.3	Semi standard non polar	33892256
Humilixanthin,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCCO)C(=O)O[Si](C)(C)C)CC(C(=O)O)N1[Si](C)(C)C	2952.4	Semi standard non polar	33892256
Humilixanthin,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCCO)C(=O)O)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2952.2	Semi standard non polar	33892256
Humilixanthin,4TMS,isomer #1	C[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	2899.2	Semi standard non polar	33892256
Humilixanthin,4TMS,isomer #2	C[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1)C(=O)O	2935.8	Semi standard non polar	33892256
Humilixanthin,4TMS,isomer #3	C[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C1)C(=O)O[Si](C)(C)C	2935.6	Semi standard non polar	33892256
Humilixanthin,4TMS,isomer #4	C[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	2955.8	Semi standard non polar	33892256
Humilixanthin,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCCO)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2926.1	Semi standard non polar	33892256
Humilixanthin,5TMS,isomer #1	C[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	2914.4	Semi standard non polar	33892256
Humilixanthin,5TMS,isomer #1	C[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	2684.0	Standard non polar	33892256
Humilixanthin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1)C(=O)O	3334.4	Semi standard non polar	33892256
Humilixanthin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCCO)C(=O)O)CC(C(=O)O)N1	3263.2	Semi standard non polar	33892256
Humilixanthin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C/C=N/C(CCCO)C(=O)O)C=C(C(=O)O)N1	3286.6	Semi standard non polar	33892256
Humilixanthin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCO)/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1	3311.0	Semi standard non polar	33892256
Humilixanthin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C(C(=O)O)=C/C(=C\C=N\C(CCCO)C(=O)O)CC1C(=O)O	3326.2	Semi standard non polar	33892256
Humilixanthin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O)C1)C(=O)O	3422.0	Semi standard non polar	33892256
Humilixanthin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCCO)/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	3474.6	Semi standard non polar	33892256
Humilixanthin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O	3439.3	Semi standard non polar	33892256
Humilixanthin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1)C(=O)O[Si](C)(C)C(C)(C)C	3480.5	Semi standard non polar	33892256
Humilixanthin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1)C(=O)O	3517.6	Semi standard non polar	33892256
Humilixanthin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCCO)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N1	3410.8	Semi standard non polar	33892256
Humilixanthin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCCO)C(=O)O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	3376.3	Semi standard non polar	33892256
Humilixanthin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCCO)C(=O)O)CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3459.7	Semi standard non polar	33892256
Humilixanthin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCCO)/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1	3421.6	Semi standard non polar	33892256
Humilixanthin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C/C=N/C(CCCO)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	3466.7	Semi standard non polar	33892256
Humilixanthin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O	3562.5	Semi standard non polar	33892256
Humilixanthin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCCO)/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1	3644.3	Semi standard non polar	33892256
Humilixanthin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O)C1)C(=O)O[Si](C)(C)C(C)(C)C	3607.9	Semi standard non polar	33892256
Humilixanthin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1)C(=O)O	3660.0	Semi standard non polar	33892256
Humilixanthin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O[Si](C)(C)C(C)(C)C	3619.4	Semi standard non polar	33892256
Humilixanthin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O	3666.3	Semi standard non polar	33892256
Humilixanthin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1)C(=O)O[Si](C)(C)C(C)(C)C	3698.9	Semi standard non polar	33892256
Humilixanthin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCCO)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	3553.1	Semi standard non polar	33892256
Humilixanthin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCCO)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3642.5	Semi standard non polar	33892256
Humilixanthin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCCO)C(=O)O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3611.7	Semi standard non polar	33892256
Humilixanthin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O[Si](C)(C)C(C)(C)C	3737.3	Semi standard non polar	33892256
Humilixanthin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O	3803.4	Semi standard non polar	33892256
Humilixanthin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1)C(=O)O[Si](C)(C)C(C)(C)C	3833.0	Semi standard non polar	33892256
Humilixanthin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O[Si](C)(C)C(C)(C)C	3857.0	Semi standard non polar	33892256
Humilixanthin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCCO)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3783.2	Semi standard non polar	33892256
Humilixanthin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O[Si](C)(C)C(C)(C)C	3955.6	Semi standard non polar	33892256
Humilixanthin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O[Si](C)(C)C(C)(C)C	3368.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Humilixanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-5591000000-6e72049a38e9932cafa4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Humilixanthin GC-MS (4 TMS) - 70eV, Positive	splash10-0f6t-6114973000-6396989e94627748c119	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Humilixanthin 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 - Humilixanthin 10V, Positive-QTOF	splash10-0a7i-0289000000-e40b8ca4667e4cb27adb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Humilixanthin 20V, Positive-QTOF	splash10-0gwf-1971000000-b6e8f9e39ef36bb893ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Humilixanthin 40V, Positive-QTOF	splash10-03ki-4890000000-18fd96b9779b4eb67801	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Humilixanthin 10V, Negative-QTOF	splash10-0059-0279000000-2e7a053b0c51207c44dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Humilixanthin 20V, Negative-QTOF	splash10-0569-0392000000-62c9cb5e1ad52ce29ab4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Humilixanthin 40V, Negative-QTOF	splash10-0019-8920000000-916d61a12d66d8cfcb44	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Humilixanthin 10V, Positive-QTOF	splash10-001i-0092000000-04590ae6edd29067ebc7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Humilixanthin 20V, Positive-QTOF	splash10-0gx0-0391000000-d02080d8e232cec84d1c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Humilixanthin 40V, Positive-QTOF	splash10-0uka-1910000000-c33f108d42edd0f03f1a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Humilixanthin 10V, Negative-QTOF	splash10-004i-0069000000-2b258ef1730e87507d5c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Humilixanthin 20V, Negative-QTOF	splash10-03dr-0291000000-9076609a1038c7fcdddb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Humilixanthin 40V, Negative-QTOF	splash10-0f7a-2790000000-cb521a6864c2a0fc65c7	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Humilixanthin (HMDB0039123)

MOL for HMDB0039123 (Humilixanthin)

3D MOL for HMDB0039123 (Humilixanthin)

3D SDF for HMDB0039123 (Humilixanthin)

3D-SDF for HMDB0039123 (Humilixanthin)

PDB for HMDB0039123 (Humilixanthin)

3D PDB for HMDB0039123 (Humilixanthin)

SMILES for HMDB0039123 (Humilixanthin)

INCHI for HMDB0039123 (Humilixanthin)

Structure for HMDB0039123 (Humilixanthin)

3D Structure for HMDB0039123 (Humilixanthin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra