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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:55 UTC

Update Date

2022-03-07 02:52:37 UTC

HMDB ID

HMDB0030607

Secondary Accession Numbers

HMDB30607

Metabolite Identification

Common Name

(S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene

Description

(S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review a small amount of articles have been published on (S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene.

Structure

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


  Mrv0541 02241208302D          

 41 42  0  0  0  0            999 V2000
   -9.6608    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6608   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9468   -1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2304   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2304    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9468    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5142    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 33  1  0  0  0  0
M  END

HMDB0030607
     RDKit          3D
(S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene
 97 98  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241208302D          

 41 42  0  0  0  0            999 V2000
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   -5.3675    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6537    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3558    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3652    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7955    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5119    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9421    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6584    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6608   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2235   -0.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0839    1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209    1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5118   -1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3609    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5327    1.1303    0.0000 C   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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 34  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030607

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CCC1OC1(C)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

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38-40(9,10)41-38)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26,28,38H,16,25,27,29-30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+

> <INCHI_KEY>
SELMQMFULRQVFS-AACGPBLISA-N

> <FORMULA>
C40H56O

> <MOLECULAR_WEIGHT>
552.872

> <EXACT_MASS>
552.433116414

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
73.70192444539036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohex-1-en-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaen-1-yl]oxirane

> <ALOGPS_LOGP>
9.59

> <JCHEM_LOGP>
10.549221221333333

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.222420322156251

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
193.54640000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohex-1-en-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaen-1-yl]oxirane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030607
     RDKit          3D
(S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene
 97 98  0  0  0  0  0  0  0  0999 V2000
   -8.7165   -2.4121   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9943   -1.6342   -1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9300   -0.3872   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6750    0.2050   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3665    1.5656   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8127    3.8368   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818    2.6263    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    3.0839    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588    4.1360    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010    3.6822    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3513   -2.6212    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2655    0.1761   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4789    2.3705   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7569    1.0614    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.2348    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    1.5209    2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -1.9100    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022   -0.5794    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -3.7494    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998   -0.5321    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252   -0.6298    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4053   -4.5166    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5647   -1.7958    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -4.4282    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068   -0.9105    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0236   -0.3138    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267   -1.1303   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7119   -1.7928    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7432   -3.5844    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2553   -2.2962   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1793   -3.1249   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9212   -0.8379   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
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 41 97  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     -18.033   0.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.033  -1.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.701  -2.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.363  -1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.363   0.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.701   0.768   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.027   0.768   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.694   0.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.357   0.768   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.019   0.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.687   0.768   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.349   0.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.012   0.768   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.675   0.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.343   0.768   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.006   0.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.668   0.768   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.664   0.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.001   0.768   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.338   0.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.671   0.768   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.008   0.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.341   0.768   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.678   0.004   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.015   0.768   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.348   0.004   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.685   0.768   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.022   0.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.359   0.768   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.692   0.004   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.029   0.768   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.033  -0.769   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      15.351  -0.769   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.348  -1.541   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.008  -1.541   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.357   2.314   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.012   2.314   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.664  -1.541   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.022  -2.314   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.474   2.110   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -15.928   2.110   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   39                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5   40   41                                             
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   36                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   38                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   30                                                       
CONECT   34   26                                                            
CONECT   35   22                                                            
CONECT   36    9                                                            
CONECT   37   13                                                            
CONECT   38   18                                                            
CONECT   39    4                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

COMPND    HMDB0030607
HETATM    1  C1  UNL     1      -8.716  -2.412  -1.235  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.994  -1.634  -1.068  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.930  -0.387  -0.697  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.675   0.205  -0.470  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.367   1.566  -0.309  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.223   1.987  -0.104  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.813   3.837  -0.357  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.082   2.626   0.090  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.880   3.084   0.313  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.059   4.136   0.344  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.801   3.682   0.686  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.511   2.460  -0.515  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.568   3.831   1.066  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.869   2.585   1.156  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.358   2.182   1.390  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.572   0.712   1.361  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.759   0.269   1.428  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.853   1.312   1.523  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.059  -1.170   1.285  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.305  -1.532   1.293  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.057  -2.746   1.175  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.391  -2.484   1.130  1.00  0.00           C  
HETATM   23  C23 UNL     1       5.665  -1.010   1.262  1.00  0.00           C  
HETATM   24  C24 UNL     1       6.409  -3.485   0.927  1.00  0.00           C  
HETATM   25  C25 UNL     1       7.608  -2.870   0.818  1.00  0.00           C  
HETATM   26  C26 UNL     1       8.954  -3.433   0.623  1.00  0.00           C  
HETATM   27  C27 UNL     1       9.933  -2.508   0.383  1.00  0.00           C  
HETATM   28  C28 UNL     1       9.350  -1.078   0.319  1.00  0.00           C  
HETATM   29  C29 UNL     1      11.351  -2.621   0.355  1.00  0.00           C  
HETATM   30  C30 UNL     1      12.117  -2.329  -0.879  1.00  0.00           C  
HETATM   31  C31 UNL     1      11.877  -1.003  -1.479  1.00  0.00           C  
HETATM   32  O1  UNL     1      12.180   0.097  -0.510  1.00  0.00           O  
HETATM   33  C32 UNL     1      12.952  -0.080  -1.689  1.00  0.00           C  
HETATM   34  C33 UNL     1      14.437  -0.399  -1.407  1.00  0.00           C  
HETATM   35  C34 UNL     1      12.835   1.041  -2.683  1.00  0.00           C  
HETATM   36  C35 UNL     1     -11.265   0.176  -0.243  1.00  0.00           C  
HETATM   37  C36 UNL     1     -10.995   1.112   0.943  1.00  0.00           C  
HETATM   38  C37 UNL     1     -11.828   0.964  -1.359  1.00  0.00           C  
HETATM   39  C38 UNL     1     -12.227  -0.823   0.295  1.00  0.00           C  
HETATM   40  C39 UNL     1     -12.034  -2.280  -0.061  1.00  0.00           C  
HETATM   41  C40 UNL     1     -11.250  -2.370  -1.408  1.00  0.00           C  
HETATM   42  H1  UNL     1      -7.913  -1.630  -1.346  1.00  0.00           H  
HETATM   43  H2  UNL     1      -8.588  -3.115  -0.427  1.00  0.00           H  
HETATM   44  H3  UNL     1      -8.778  -2.966  -2.218  1.00  0.00           H  
HETATM   45  H4  UNL     1      -7.736  -0.393  -0.350  1.00  0.00           H  
HETATM   46  H5  UNL     1      -9.308   2.191  -0.417  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.934   4.054  -0.879  1.00  0.00           H  
HETATM   48  H7  UNL     1      -7.986   3.783   0.657  1.00  0.00           H  
HETATM   49  H8  UNL     1      -8.589   3.455  -1.058  1.00  0.00           H  
HETATM   50  H9  UNL     1      -5.639   1.231   0.304  1.00  0.00           H  
HETATM   51  H10 UNL     1      -4.224   2.280   1.025  1.00  0.00           H  
HETATM   52  H11 UNL     1      -4.530   5.044   0.037  1.00  0.00           H  
HETATM   53  H12 UNL     1      -1.479   2.371  -0.573  1.00  0.00           H  
HETATM   54  H13 UNL     1      -2.839   3.055  -1.419  1.00  0.00           H  
HETATM   55  H14 UNL     1      -3.114   1.668  -0.186  1.00  0.00           H  
HETATM   56  H15 UNL     1      -1.347   4.855   1.323  1.00  0.00           H  
HETATM   57  H16 UNL     1      -1.541   1.646   1.114  1.00  0.00           H  
HETATM   58  H17 UNL     1       1.017   2.988   1.606  1.00  0.00           H  
HETATM   59  H18 UNL     1      -0.290   0.043   1.275  1.00  0.00           H  
HETATM   60  H19 UNL     1       3.757   1.061   1.010  1.00  0.00           H  
HETATM   61  H20 UNL     1       2.420   2.235   1.020  1.00  0.00           H  
HETATM   62  H21 UNL     1       2.964   1.521   2.616  1.00  0.00           H  
HETATM   63  H22 UNL     1       1.327  -1.910   1.171  1.00  0.00           H  
HETATM   64  H23 UNL     1       3.902  -0.579   1.528  1.00  0.00           H  
HETATM   65  H24 UNL     1       3.734  -3.749   1.119  1.00  0.00           H  
HETATM   66  H25 UNL     1       5.200  -0.532   0.348  1.00  0.00           H  
HETATM   67  H26 UNL     1       5.125  -0.630   2.168  1.00  0.00           H  
HETATM   68  H27 UNL     1       6.684  -0.695   1.329  1.00  0.00           H  
HETATM   69  H28 UNL     1       6.405  -4.517   0.817  1.00  0.00           H  
HETATM   70  H29 UNL     1       7.565  -1.796   0.922  1.00  0.00           H  
HETATM   71  H30 UNL     1       9.165  -4.428   0.615  1.00  0.00           H  
HETATM   72  H31 UNL     1       9.007  -0.910   1.353  1.00  0.00           H  
HETATM   73  H32 UNL     1      10.024  -0.314   0.084  1.00  0.00           H  
HETATM   74  H33 UNL     1       8.527  -1.130  -0.445  1.00  0.00           H  
HETATM   75  H34 UNL     1      11.712  -1.793   1.118  1.00  0.00           H  
HETATM   76  H35 UNL     1      11.743  -3.584   0.853  1.00  0.00           H  
HETATM   77  H36 UNL     1      13.255  -2.296  -0.529  1.00  0.00           H  
HETATM   78  H37 UNL     1      12.179  -3.125  -1.633  1.00  0.00           H  
HETATM   79  H38 UNL     1      10.921  -0.838  -2.017  1.00  0.00           H  
HETATM   80  H39 UNL     1      15.080   0.427  -1.833  1.00  0.00           H  
HETATM   81  H40 UNL     1      14.688  -1.369  -1.888  1.00  0.00           H  
HETATM   82  H41 UNL     1      14.565  -0.479  -0.323  1.00  0.00           H  
HETATM   83  H42 UNL     1      13.503   1.015  -3.524  1.00  0.00           H  
HETATM   84  H43 UNL     1      13.142   1.974  -2.103  1.00  0.00           H  
HETATM   85  H44 UNL     1      11.765   1.268  -2.943  1.00  0.00           H  
HETATM   86  H45 UNL     1     -11.163   2.170   0.721  1.00  0.00           H  
HETATM   87  H46 UNL     1      -9.968   0.863   1.362  1.00  0.00           H  
HETATM   88  H47 UNL     1     -11.669   0.841   1.796  1.00  0.00           H  
HETATM   89  H48 UNL     1     -12.926   0.756  -1.573  1.00  0.00           H  
HETATM   90  H49 UNL     1     -11.820   2.095  -1.179  1.00  0.00           H  
HETATM   91  H50 UNL     1     -11.325   0.825  -2.336  1.00  0.00           H  
HETATM   92  H51 UNL     1     -13.279  -0.499   0.013  1.00  0.00           H  
HETATM   93  H52 UNL     1     -12.237  -0.750   1.443  1.00  0.00           H  
HETATM   94  H53 UNL     1     -11.306  -2.723   0.661  1.00  0.00           H  
HETATM   95  H54 UNL     1     -12.948  -2.858  -0.051  1.00  0.00           H  
HETATM   96  H55 UNL     1     -11.770  -1.897  -2.228  1.00  0.00           H  
HETATM   97  H56 UNL     1     -11.067  -3.418  -1.603  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3   41
CONECT    3    4   36
CONECT    4    5    5   45
CONECT    5    6   46
CONECT    6    7    8    8
CONECT    7   47   48   49
CONECT    8    9   50
CONECT    9   10   10   51
CONECT   10   11   52
CONECT   11   12   13   13
CONECT   12   53   54   55
CONECT   13   14   56
CONECT   14   15   15   57
CONECT   15   16   58
CONECT   16   17   17   59
CONECT   17   18   19
CONECT   18   60   61   62
CONECT   19   20   20   63
CONECT   20   21   64
CONECT   21   22   22   65
CONECT   22   23   24
CONECT   23   66   67   68
CONECT   24   25   25   69
CONECT   25   26   70
CONECT   26   27   27   71
CONECT   27   28   29
CONECT   28   72   73   74
CONECT   29   30   75   76
CONECT   30   31   77   78
CONECT   31   32   33   79
CONECT   32   33
CONECT   33   34   35
CONECT   34   80   81   82
CONECT   35   83   84   85
CONECT   36   37   38   39
CONECT   37   86   87   88
CONECT   38   89   90   91
CONECT   39   40   92   93
CONECT   40   41   94   95
CONECT   41   96   97
END

HMDB0030607
     RDKit          3D
(S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene
 97 98  0  0  0  0  0  0  0  0999 V2000
   -8.7165   -2.4121   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9943   -1.6342   -1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9300   -0.3872   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6750    0.2050   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3665    1.5656   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2233    1.9874   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8127    3.8368   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818    2.6263    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    3.0839    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588    4.1360    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010    3.6822    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113    2.4597   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    3.8314    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    2.5849    1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    2.1822    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    0.7125    1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591    0.2687    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    1.3119    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -1.1704    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046   -1.5320    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567   -2.7460    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908   -2.4840    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -1.0103    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088   -3.4845    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076   -2.8701    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9544   -3.4331    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9330   -2.5079    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3502   -1.0780    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3513   -2.6212    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1170   -2.3287   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8772   -1.0028   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803    0.0972   -0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9519   -0.0796   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4371   -0.3988   -1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8354    1.0408   -2.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2655    0.1761   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9953    1.1122    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8277    0.9639   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2273   -0.8233    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0340   -2.2802   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2498   -2.3705   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9135   -1.6301   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5875   -3.1145   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7780   -2.9662   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7357   -0.3927   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3079    2.1912   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9341    4.0541   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9857    3.7832    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5891    3.4553   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6394    1.2312    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241    2.2805    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303    5.0436    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    2.3705   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    3.0548   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    1.6677   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    4.8547    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    1.6457    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    2.9877    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    0.0434    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    1.0614    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.2348    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    1.5209    2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -1.9100    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022   -0.5794    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -3.7494    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998   -0.5321    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252   -0.6298    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837   -0.6952    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -4.5166    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5647   -1.7958    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -4.4282    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068   -0.9105    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0236   -0.3138    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267   -1.1303   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7119   -1.7928    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7432   -3.5844    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2553   -2.2962   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1793   -3.1249   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9212   -0.8379   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0805    0.4267   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6882   -1.3686   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5650   -0.4794   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5034    1.0149   -3.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1424    1.9741   -2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7649    1.2678   -2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1631    2.1705    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9679    0.8630    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6687    0.8414    1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9259    0.7557   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8200    2.0952   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3250    0.8254   -2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2790   -0.4990    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2374   -0.7499    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3058   -2.7235    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9483   -2.8584   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7701   -1.8972   -2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0667   -3.4181   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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 40 95  1  0
 41 96  1  0
 41 97  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O

Average Molecular Weight

552.872

Monoisotopic Molecular Weight

552.433116414

IUPAC Name

2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohex-1-en-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaen-1-yl]oxirane

Traditional Name

2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohex-1-en-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaen-1-yl]oxirane

CAS Registry Number

92008-21-4

SMILES

C\C(CCC1OC1(C)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

InChI Identifier

InChI=1S/C40H56O/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38-40(9,10)41-38)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26,28,38H,16,25,27,29-30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+

InChI Key

SELMQMFULRQVFS-AACGPBLISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030607)

Source

Endogenous

Endogenous (HMDB: HMDB0030607)

Plant

Plant (HMDB: HMDB0030607)

Animal

Animal (HMDB: HMDB0030607)

Exogenous

Food

Food (HMDB: HMDB0030607)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Exogenous (HMDB: HMDB0030607)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030607)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030607)

Lipid metabolism pathway (HMDB: HMDB0030607)

Cellular process

Cell signaling (HMDB: HMDB0030607)

Biochemical process

Lipid transport (HMDB: HMDB0030607)

Role

Biological role

Energy source (HMDB: HMDB0030607)

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0030607)

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030607)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	142 - 143 °C	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	0.00034 g/L	ALOGPS
logP	9.59	ALOGPS
logP	10.55	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	193.55 m³·mol⁻¹	ChemAxon
Polarizability	73.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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]+	247.197	31661259
DarkChem	[M-H]-	247.715	31661259
DeepCCS	[M+H]+	260.741	30932474
DeepCCS	[M-H]-	258.916	30932474
DeepCCS	[M-2H]-	292.159	30932474
DeepCCS	[M+Na]+	266.347	30932474
AllCCS	[M+H]+	256.6	32859911
AllCCS	[M+H-H2O]+	254.8	32859911
AllCCS	[M+NH4]+	258.3	32859911
AllCCS	[M+Na]+	258.8	32859911
AllCCS	[M-H]-	223.6	32859911
AllCCS	[M+Na-2H]-	227.3	32859911
AllCCS	[M+HCOO]-	231.6	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.	5.2 minutes	32390414
Predicted by Siyang on May 30, 2022	50.1816 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.63 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	6175.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1543.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	581.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	973.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	774.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2160.7 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	1499.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	139.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4297.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1367.2 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	2674.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1828.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1038.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	802.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1474.4 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	11.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene	C\C(CCC1OC1(C)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	5578.7	Standard polar	33892256
(S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene	C\C(CCC1OC1(C)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	4331.3	Standard non polar	33892256
(S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene	C\C(CCC1OC1(C)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	4357.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-6000690000-96348fa5e3e25b1de9aa	2017-09-01	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 - (S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene 10V, Positive-QTOF	splash10-0udi-0742590000-ef762c7e3fa138768ce0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene 20V, Positive-QTOF	splash10-000e-1437910000-4384cf08a0dc9df8ee36	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene 40V, Positive-QTOF	splash10-014r-2649700000-3d22fb5a394522337653	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene 10V, Negative-QTOF	splash10-0udi-0000090000-8cf80c798c5c4eeddf63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene 20V, Negative-QTOF	splash10-0udi-2000090000-db5898ac8ade8dc94500	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene 40V, Negative-QTOF	splash10-0a4r-9211270000-61897ff6ca17e5931584	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene 10V, Positive-QTOF	splash10-0f79-0215690000-0283289925d91d1a898b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene 20V, Positive-QTOF	splash10-014m-0001920000-2348bc16f8a11e8f42c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene 40V, Positive-QTOF	splash10-02cr-2906510000-dcd02b87b73e905aa150	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene 10V, Negative-QTOF	splash10-0udi-0000190000-123fd92ba00a14a67da3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene 20V, Negative-QTOF	splash10-0udi-1053290000-fe5ad5afb1444cde63fa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene 40V, Negative-QTOF	splash10-05fr-5207930000-4a9dadf8eb2003c4b9ca	2021-09-24	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

FDB002503

KNApSAcK ID

Not Available

Chemspider ID

35013238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87442367

PDB ID

Not Available

ChEBI ID

176030

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

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 (S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene (HMDB0030607)

MOL for HMDB0030607 ((S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene)

3D MOL for HMDB0030607 ((S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene)

3D SDF for HMDB0030607 ((S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene)

3D-SDF for HMDB0030607 ((S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene)

PDB for HMDB0030607 ((S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene)

3D PDB for HMDB0030607 ((S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene)

SMILES for HMDB0030607 ((S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene)

INCHI for HMDB0030607 ((S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene)

Structure for HMDB0030607 ((S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene)

3D Structure for HMDB0030607 ((S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra