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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:03:54 UTC

Update Date

2022-03-07 02:55:06 UTC

HMDB ID

HMDB0036883

Secondary Accession Numbers

HMDB36883

Metabolite Identification

Common Name

Citranaxanthin

Description

Citranaxanthin is found in citrus. Citranaxanthin is a constituent of Sinton citrangequat (a Citrus-Poncirus-Fortunella hybrid) Citranaxanthin is a carotenoid pigment used as a food additive under the E number E161i as a food coloring. There are natural sources of citranaxanthin, but it is generally prepared synthetically. It is used as an animal feed additive to impart a yellow color to chicken fat and egg yolks.

Structure

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


  Mrv0541 05061309232D          

 34 34  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 25  1  0  0  0  0
 33 32  1  0  0  0  0
 34 31  2  0  0  0  0
M  END

HMDB0036883
     RDKit          3D
Citranaxanthin
 78 78  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061309232D          

 34 34  0  0  0  0            999 V2000
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 33  8  1  0  0  0  0
 33 25  1  0  0  0  0
 33 32  1  0  0  0  0
 34 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036883

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3/b10-9+,16-11+,17-12+,23-21+,24-22+,26-14+,27-15+,28-18+,29-19-

> <INCHI_KEY>
PRDJTOVRIHGKNU-OZVHZJNCSA-N

> <FORMULA>
C33H44O

> <MOLECULAR_WEIGHT>
456.7019

> <EXACT_MASS>
456.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
59.79106619206648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E,7E,9E,11E,13E,15E,17Z,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohex-1-en-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

> <ALOGPS_LOGP>
8.30

> <JCHEM_LOGP>
8.466794143666668

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.712088592084168

> <JCHEM_PKA_STRONGEST_BASIC>
-4.666438856671374

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
161.49890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7E,9E,11E,13E,15E,17Z,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohex-1-en-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036883
     RDKit          3D
Citranaxanthin
 78 78  0  0  0  0  0  0  0  0999 V2000
   12.6283    4.1841    3.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2405    3.7578    3.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2418    4.1609    3.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0345    2.8445    2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7958    2.4594    1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794    1.6113    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2792    0.9679   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    1.3649    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453    0.5199   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294    0.4036   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891   -0.3722   -1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384   -1.1733   -2.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -0.3740   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -1.0960   -1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -0.9906   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -1.6384   -2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -1.4552   -1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -0.6169   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -2.0348   -2.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170   -1.8883   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -2.4672   -2.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3916   -2.2941   -2.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927   -2.9031   -2.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6126   -1.5167   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887   -1.3042   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1422   -0.5615    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4663   -0.5576    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4080   -1.3052    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9765    0.1511    2.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3043    1.4486    2.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9822    1.5884    1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3152    0.2091    1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324   -0.4222    3.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    0.5490    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9294    5.1635    3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3581    3.3846    3.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7342    4.2050    4.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8128    2.4332    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9912    2.9205    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9306    1.2408   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2572   -0.1353   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3100    1.3370   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4340    1.8748    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486   -0.0213   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    0.9682    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924   -1.0485   -3.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681   -0.9284   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931   -2.2715   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    0.2545   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   -1.6842   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283   -0.3686   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -2.2386   -3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -0.6346   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.1218    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    0.4116   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -2.6338   -3.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -1.2800   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859   -3.0763   -3.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9275   -3.8192   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3669   -2.1198   -2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2585   -3.1190   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764   -1.1105   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5997   -1.8009   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4569   -1.1537    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1444   -2.3690    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3996   -0.8710   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9820   -0.5626    3.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0896    0.3186    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1807    1.6234    3.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9952    2.2743    2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3036    2.1717    2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0749    2.0646    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7384   -1.4210    3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7513    0.2076    3.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669   -0.5161    3.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576   -0.2120    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084    1.4201    2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    0.9948    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   33                                                            
CONECT    8   33                                                            
CONECT    9   10   14                                                       
CONECT   10    9   15                                                       
CONECT   11   16   18                                                       
CONECT   12   17   19                                                       
CONECT   13   20   25                                                       
CONECT   14    9   26                                                       
CONECT   15   10   27                                                       
CONECT   16   11   26                                                       
CONECT   17   12   27                                                       
CONECT   18   11   28                                                       
CONECT   19   12   29                                                       
CONECT   20   13   30                                                       
CONECT   21   23   28                                                       
CONECT   22   24   29                                                       
CONECT   23   21   31                                                       
CONECT   24   22   32                                                       
CONECT   25   13   33                                                       
CONECT   26    1   14   16                                                  
CONECT   27    2   15   17                                                  
CONECT   28    3   18   21                                                  
CONECT   29    4   19   22                                                  
CONECT   30    5   20   32                                                  
CONECT   31    6   23   34                                                  
CONECT   32   24   30   33                                                  
CONECT   33    7    8   25   32                                             
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

COMPND    HMDB0036883
HETATM    1  C1  UNL     1      12.628   4.184   3.544  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.241   3.758   3.180  1.00  0.00           C  
HETATM    3  O1  UNL     1      10.242   4.161   3.812  1.00  0.00           O  
HETATM    4  C3  UNL     1      11.034   2.845   2.051  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.796   2.459   1.723  1.00  0.00           C  
HETATM    6  C5  UNL     1       9.379   1.611   0.692  1.00  0.00           C  
HETATM    7  C6  UNL     1      10.279   0.968  -0.296  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.078   1.365   0.559  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.445   0.520  -0.444  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.129   0.404  -0.395  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.289  -0.372  -1.282  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.838  -1.173  -2.387  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.975  -0.374  -1.088  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.015  -1.096  -1.890  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.716  -0.991  -1.543  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.630  -1.638  -2.246  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.618  -1.455  -1.764  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.741  -0.617  -0.565  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.771  -2.035  -2.403  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.017  -1.888  -1.973  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.186  -2.467  -2.608  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.392  -2.294  -2.130  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.593  -2.903  -2.810  1.00  0.00           C  
HETATM   24  C23 UNL     1      -5.613  -1.517  -0.922  1.00  0.00           C  
HETATM   25  C24 UNL     1      -6.789  -1.304  -0.377  1.00  0.00           C  
HETATM   26  C25 UNL     1      -7.142  -0.561   0.799  1.00  0.00           C  
HETATM   27  C26 UNL     1      -8.466  -0.558   1.119  1.00  0.00           C  
HETATM   28  C27 UNL     1      -9.408  -1.305   0.238  1.00  0.00           C  
HETATM   29  C28 UNL     1      -8.977   0.151   2.320  1.00  0.00           C  
HETATM   30  C29 UNL     1      -8.304   1.449   2.587  1.00  0.00           C  
HETATM   31  C30 UNL     1      -6.982   1.588   1.908  1.00  0.00           C  
HETATM   32  C31 UNL     1      -6.315   0.209   1.728  1.00  0.00           C  
HETATM   33  C32 UNL     1      -6.232  -0.422   3.103  1.00  0.00           C  
HETATM   34  C33 UNL     1      -4.916   0.549   1.294  1.00  0.00           C  
HETATM   35  H1  UNL     1      12.929   5.164   3.143  1.00  0.00           H  
HETATM   36  H2  UNL     1      13.358   3.385   3.231  1.00  0.00           H  
HETATM   37  H3  UNL     1      12.734   4.205   4.665  1.00  0.00           H  
HETATM   38  H4  UNL     1      11.813   2.433   1.445  1.00  0.00           H  
HETATM   39  H5  UNL     1       8.991   2.921   2.403  1.00  0.00           H  
HETATM   40  H6  UNL     1       9.931   1.241  -1.335  1.00  0.00           H  
HETATM   41  H7  UNL     1      10.257  -0.135  -0.263  1.00  0.00           H  
HETATM   42  H8  UNL     1      11.310   1.337  -0.162  1.00  0.00           H  
HETATM   43  H9  UNL     1       7.434   1.875   1.297  1.00  0.00           H  
HETATM   44  H10 UNL     1       7.949  -0.021  -1.220  1.00  0.00           H  
HETATM   45  H11 UNL     1       5.638   0.968   0.428  1.00  0.00           H  
HETATM   46  H12 UNL     1       5.192  -1.049  -3.280  1.00  0.00           H  
HETATM   47  H13 UNL     1       6.868  -0.928  -2.641  1.00  0.00           H  
HETATM   48  H14 UNL     1       5.793  -2.271  -2.140  1.00  0.00           H  
HETATM   49  H15 UNL     1       3.643   0.254  -0.234  1.00  0.00           H  
HETATM   50  H16 UNL     1       3.305  -1.684  -2.721  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.528  -0.369  -0.672  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.794  -2.239  -3.122  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.733  -0.635  -0.118  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.074  -1.122   0.215  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.318   0.412  -0.661  1.00  0.00           H  
HETATM   56  H22 UNL     1      -1.607  -2.634  -3.309  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.087  -1.280  -1.081  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.086  -3.076  -3.509  1.00  0.00           H  
HETATM   59  H25 UNL     1      -6.928  -3.819  -2.336  1.00  0.00           H  
HETATM   60  H26 UNL     1      -7.367  -2.120  -2.925  1.00  0.00           H  
HETATM   61  H27 UNL     1      -6.259  -3.119  -3.868  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.776  -1.111  -0.420  1.00  0.00           H  
HETATM   63  H29 UNL     1      -7.600  -1.801  -0.961  1.00  0.00           H  
HETATM   64  H30 UNL     1     -10.457  -1.154   0.593  1.00  0.00           H  
HETATM   65  H31 UNL     1      -9.144  -2.369   0.163  1.00  0.00           H  
HETATM   66  H32 UNL     1      -9.400  -0.871  -0.781  1.00  0.00           H  
HETATM   67  H33 UNL     1      -8.982  -0.563   3.194  1.00  0.00           H  
HETATM   68  H34 UNL     1     -10.090   0.319   2.139  1.00  0.00           H  
HETATM   69  H35 UNL     1      -8.181   1.623   3.682  1.00  0.00           H  
HETATM   70  H36 UNL     1      -8.995   2.274   2.224  1.00  0.00           H  
HETATM   71  H37 UNL     1      -6.304   2.172   2.607  1.00  0.00           H  
HETATM   72  H38 UNL     1      -7.075   2.065   0.930  1.00  0.00           H  
HETATM   73  H39 UNL     1      -6.738  -1.421   3.099  1.00  0.00           H  
HETATM   74  H40 UNL     1      -6.751   0.208   3.840  1.00  0.00           H  
HETATM   75  H41 UNL     1      -5.167  -0.516   3.443  1.00  0.00           H  
HETATM   76  H42 UNL     1      -4.158  -0.212   1.548  1.00  0.00           H  
HETATM   77  H43 UNL     1      -4.608   1.420   2.001  1.00  0.00           H  
HETATM   78  H44 UNL     1      -4.841   0.995   0.309  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3    4
CONECT    4    5    5   38
CONECT    5    6   39
CONECT    6    7    8    8
CONECT    7   40   41   42
CONECT    8    9   43
CONECT    9   10   10   44
CONECT   10   11   45
CONECT   11   12   13   13
CONECT   12   46   47   48
CONECT   13   14   49
CONECT   14   15   15   50
CONECT   15   16   51
CONECT   16   17   17   52
CONECT   17   18   19
CONECT   18   53   54   55
CONECT   19   20   20   56
CONECT   20   21   57
CONECT   21   22   22   58
CONECT   22   23   24
CONECT   23   59   60   61
CONECT   24   25   25   62
CONECT   25   26   63
CONECT   26   27   27   32
CONECT   27   28   29
CONECT   28   64   65   66
CONECT   29   30   67   68
CONECT   30   31   69   70
CONECT   31   32   71   72
CONECT   32   33   34
CONECT   33   73   74   75
CONECT   34   76   77   78
END

HMDB0036883
     RDKit          3D
Citranaxanthin
 78 78  0  0  0  0  0  0  0  0999 V2000
   12.6283    4.1841    3.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2405    3.7578    3.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2418    4.1609    3.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0345    2.8445    2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7958    2.4594    1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794    1.6113    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2792    0.9679   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    1.3649    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453    0.5199   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294    0.4036   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891   -0.3722   -1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384   -1.1733   -2.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -0.3740   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -1.0960   -1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -0.9906   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -1.6384   -2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -1.4552   -1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -0.6169   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -2.0348   -2.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170   -1.8883   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -2.4672   -2.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3916   -2.2941   -2.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927   -2.9031   -2.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6126   -1.5167   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887   -1.3042   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1422   -0.5615    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4663   -0.5576    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4080   -1.3052    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9765    0.1511    2.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3043    1.4486    2.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9822    1.5884    1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3152    0.2091    1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324   -0.4222    3.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    0.5490    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9294    5.1635    3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3581    3.3846    3.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7342    4.2050    4.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8128    2.4332    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9912    2.9205    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9306    1.2408   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2572   -0.1353   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3100    1.3370   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4340    1.8748    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486   -0.0213   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    0.9682    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924   -1.0485   -3.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681   -0.9284   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931   -2.2715   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    0.2545   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   -1.6842   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283   -0.3686   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -2.2386   -3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -0.6346   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.1218    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    0.4116   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -2.6338   -3.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -1.2800   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859   -3.0763   -3.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9275   -3.8192   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3669   -2.1198   -2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2585   -3.1190   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764   -1.1105   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5997   -1.8009   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4569   -1.1537    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1444   -2.3690    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3996   -0.8710   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9820   -0.5626    3.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0896    0.3186    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1807    1.6234    3.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9952    2.2743    2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3036    2.1717    2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0749    2.0646    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7384   -1.4210    3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7513    0.2076    3.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669   -0.5161    3.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576   -0.2120    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084    1.4201    2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    0.9948    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5',6'-dihydro-5'-apo-18'-Nor-beta,psi-caroten-6'-one	HMDB
6'-Methyl-6'-apo-b-caroten-6'-one	HMDB

Chemical Formula

C₃₃H₄₄O

Average Molecular Weight

456.7019

Monoisotopic Molecular Weight

456.33921603

IUPAC Name

(3E,5E,7E,9E,11E,13E,15E,17Z,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohex-1-en-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

Traditional Name

(3E,5E,7E,9E,11E,13E,15E,17Z,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohex-1-en-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

CAS Registry Number

3604-90-8

SMILES

CC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3/b10-9+,16-11+,17-12+,23-21+,24-22+,26-14+,27-15+,28-18+,29-19-

InChI Key

PRDJTOVRIHGKNU-OZVHZJNCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036883)
Cell membrane (HMDB: HMDB0036883)

Cellular substructure

Extracellular (HMDB: HMDB0036883)
Membrane (HMDB: HMDB0036883)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036883)

Source

Endogenous

Endogenous (HMDB: HMDB0036883)

Plant

Plant (HMDB: HMDB0036883)

Animal

Animal (HMDB: HMDB0036883)

Exogenous

Food

Food (HMDB: HMDB0036883)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036883)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036883)

Cellular process

Cell signaling (HMDB: HMDB0036883)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036883)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036883)

Nutrient

Nutrient (HMDB: HMDB0036883)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036883)

Emulsifier (HMDB: HMDB0036883)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	156 °C	Not Available
Boiling Point	612.00 to 613.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1.7e-08 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	10.417 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00066 g/L	ALOGPS
logP	8.3	ALOGPS
logP	8.47	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	19.71	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	161.5 m³·mol⁻¹	ChemAxon
Polarizability	59.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	232.862	30932474
DeepCCS	[M-H]-	230.467	30932474
DeepCCS	[M-2H]-	263.353	30932474
DeepCCS	[M+Na]+	238.775	30932474
AllCCS	[M+H]+	225.4	32859911
AllCCS	[M+H-H2O]+	223.3	32859911
AllCCS	[M+NH4]+	227.4	32859911
AllCCS	[M+Na]+	228.0	32859911
AllCCS	[M-H]-	208.5	32859911
AllCCS	[M+Na-2H]-	211.0	32859911
AllCCS	[M+HCOO]-	213.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Citranaxanthin	CC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C	4906.9	Standard polar	33892256
Citranaxanthin	CC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C	3925.7	Standard non polar	33892256
Citranaxanthin	CC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C	3809.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Citranaxanthin,1TMS,isomer #1	C=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C)O[Si](C)(C)C	4039.4	Semi standard non polar	33892256
Citranaxanthin,1TMS,isomer #1	C=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C)O[Si](C)(C)C	4031.2	Standard non polar	33892256
Citranaxanthin,1TBDMS,isomer #1	C=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C)O[Si](C)(C)C(C)(C)C	4222.5	Semi standard non polar	33892256
Citranaxanthin,1TBDMS,isomer #1	C=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C)O[Si](C)(C)C(C)(C)C	4238.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Citranaxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3110900000-535a0ce08b61b6b82651	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citranaxanthin 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 - Citranaxanthin 10V, Positive-QTOF	splash10-052r-0224900000-a7046a9c26cd96ce3323	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citranaxanthin 20V, Positive-QTOF	splash10-00lb-0559100000-d6b0ad10fff92c819a35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citranaxanthin 40V, Positive-QTOF	splash10-002e-3449100000-ac1a1e58b354873f35f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citranaxanthin 10V, Negative-QTOF	splash10-0a4i-0000900000-095b3b99e7814b919f9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citranaxanthin 20V, Negative-QTOF	splash10-0a4i-0000900000-c2c522d71253bd7de068	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citranaxanthin 40V, Negative-QTOF	splash10-000i-2333900000-6f65a7f64d8b7095203b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citranaxanthin 10V, Positive-QTOF	splash10-0pds-1359600000-bb4229a052cc354c229d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citranaxanthin 20V, Positive-QTOF	splash10-01q4-2619000000-d561c3becef4d8f28abb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citranaxanthin 40V, Positive-QTOF	splash10-053i-3943100000-b2fe58f1cb6911a19650	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citranaxanthin 10V, Negative-QTOF	splash10-0a4i-0006900000-8a21d96954a1d944e697	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citranaxanthin 20V, Negative-QTOF	splash10-0a4i-6517900000-1cfad0a238bef00d710d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citranaxanthin 40V, Negative-QTOF	splash10-0a4i-1119100000-ebb715728ee6fa1dd9cc	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB015841

KNApSAcK ID

C00023104

Chemspider ID

30777172

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Citranaxanthin

METLIN ID

Not Available

PubChem Compound

131752078

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1607581

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Citranaxanthin (HMDB0036883)

MOL for HMDB0036883 (Citranaxanthin)

3D MOL for HMDB0036883 (Citranaxanthin)

3D SDF for HMDB0036883 (Citranaxanthin)

3D-SDF for HMDB0036883 (Citranaxanthin)

PDB for HMDB0036883 (Citranaxanthin)

3D PDB for HMDB0036883 (Citranaxanthin)

SMILES for HMDB0036883 (Citranaxanthin)

INCHI for HMDB0036883 (Citranaxanthin)

Structure for HMDB0036883 (Citranaxanthin)

3D Structure for HMDB0036883 (Citranaxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra