Hmdb loader

Showing metabocard for Xantofyl palmitate (HMDB0036566)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:43:20 UTC
Update Date2022-03-07 02:54:57 UTC
HMDB IDHMDB0036566
Secondary Accession Numbers
  • HMDB36566
Metabolite Identification
Common NameXantofyl palmitate
DescriptionXantofyl palmitate 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 Xantofyl palmitate.
Structure
Data?1563862890
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036566 (Xantofyl palmitate)


  Mrv0541 02241214372D          

 76 77  0  0  0  0            999 V2000
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   -3.2167    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0036566 (Xantofyl palmitate)

HMDB0036566
     RDKit          3D
Xantofyl palmitate
192193  0  0  0  0  0  0  0  0999 V2000
    5.9497    1.3724    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1722    1.9313    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3142    1.6759   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1947    2.2752   -1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    2.1455   -3.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072    2.7131   -4.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    1.8762   -4.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0036566 (Xantofyl palmitate)


  Mrv0541 02241214372D          

 76 77  0  0  0  0            999 V2000
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    6.0761    1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0911   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9381    2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6543    2.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0736   -2.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -2.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -2.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923    2.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0036566

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2C(C)=CC(CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+

> <INCHI_KEY>
YHGJHDJZIOYZIR-HZXCUAKRSA-N

> <FORMULA>
C72H116O4

> <MOLECULAR_WEIGHT>
1045.689

> <EXACT_MASS>
1044.8873622

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
140.8193165288934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate

> <ALOGPS_LOGP>
10.96

> <JCHEM_LOGP>
22.392317135333336

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.746196992613635

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
342.2462000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036566 (Xantofyl palmitate)

HMDB0036566
     RDKit          3D
Xantofyl palmitate
192193  0  0  0  0  0  0  0  0999 V2000
    5.9497    1.3724    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1722    1.9313    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3142    1.6759   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1947    2.2752   -1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    2.1455   -3.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072    2.7131   -4.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    1.8762   -4.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    2.4872   -4.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    1.3704   -4.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    1.7635   -5.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    2.6717   -4.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    2.0470   -3.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    1.4489   -2.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    0.8415   -1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429    1.9061   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123    1.6672    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    2.7807    1.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    0.5117    1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365    0.6516    2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0385    0.1390    2.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7927    0.5238    3.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1839    0.2180    3.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611    1.2564    4.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356    2.7498    4.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4377    3.3123    3.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005    4.1322    2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2517    5.5262    2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0466    3.4979    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4410    3.3796   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144    2.2286   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8194    0.9993   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0557    0.7373   -2.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5163    0.0207   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4470   -1.2098   -1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6068   -2.3619   -1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4887   -2.9057   -2.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624   -3.7188   -3.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7915   -4.5954   -3.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637   -3.6490   -3.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -4.3540   -3.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969   -4.1018   -3.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   -4.6774   -3.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -5.8940   -4.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866   -4.2757   -3.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525   -4.7961   -3.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -4.2833   -3.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483   -4.9513   -3.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230   -6.2128   -4.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097   -4.5617   -2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807   -3.6778   -1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352   -4.4290   -0.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383   -4.6763    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809   -4.2343    1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568   -5.4473    1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -4.6696    2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -3.2963    2.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189   -3.2091    3.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -1.8035    4.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -0.8056    4.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    0.5690    4.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883    1.7429    4.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376    1.7320    5.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.9065    5.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    3.3559    4.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    3.7799    3.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771    4.9220    3.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    5.3105    1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    4.1631    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606   -2.5090   -1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -3.0071   -2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -3.0783   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -1.8396   -3.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8656    0.4969    4.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648    0.6239    6.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4241   -1.0355    4.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960    0.3375    3.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101    0.9698    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    2.2199    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830    0.5968    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538    3.0415    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810    1.5317    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418    1.9700   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482    0.5401   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2626    1.7514   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    3.3328   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5078    1.0149   -3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5072    2.5472   -3.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6937    2.9412   -5.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    3.7237   -3.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203    1.7662   -3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656    0.8798   -4.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    3.3206   -4.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437    2.6791   -5.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304    1.0420   -3.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0036566 (Xantofyl palmitate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM    4  C   UNK     0      -8.673   0.383   0.000  0.00  0.00           C+0
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HETATM    6  C   UNK     0      -6.005   0.383   0.000  0.00  0.00           C+0
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HETATM   54  C   UNK     0      -7.342  -5.013   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.007  -4.245   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.673  -5.013   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.338  -4.245   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.004  -5.013   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.670  -4.245   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.665  -5.013   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.999  -4.245   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.333  -5.013   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      14.013   4.245   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.679   5.013   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      11.345   4.245   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.010   5.013   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       8.676   4.245   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       7.341   5.013   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.007   4.245   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.673   5.013   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       3.338   4.245   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.004   5.013   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       0.670   4.245   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -0.665   5.013   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -1.999   4.245   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -3.333   5.013   0.000  0.00  0.00           C+0
CONECT    1    2   21   25                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   33                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   34   38                                                  
CONECT   21    1   22   26   27                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25    1   24   29                                                  
CONECT   26   21                                                            
CONECT   27   21                                                            
CONECT   28   23   46                                                       
CONECT   29   25                                                            
CONECT   30    4                                                            
CONECT   31    8                                                            
CONECT   32   13                                                            
CONECT   33   17                                                            
CONECT   34   20   35   41   42                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   20   37   39                                                  
CONECT   39   38                                                            
CONECT   40   36   43                                                       
CONECT   41   34                                                            
CONECT   42   34                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   63                                                       
CONECT   46   28   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   45   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  154    0
END
Download

3D PDB for HMDB0036566 (Xantofyl palmitate)

COMPND    HMDB0036566
HETATM    1  C1  UNL     1       5.950   1.372   1.064  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.172   1.931   0.398  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.314   1.676  -1.075  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.195   2.275  -1.910  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.519   2.146  -3.386  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.407   2.713  -4.202  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.191   1.876  -4.087  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.978   2.487  -4.846  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.907   1.370  -4.794  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.648   1.763  -5.409  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.270   2.672  -4.705  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.077   2.047  -3.572  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.270   1.449  -2.496  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.064   0.841  -1.327  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.943   1.906  -0.755  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.612   1.667   0.497  1.00  0.00           C  
HETATM   17  O1  UNL     1      -3.025   2.781   1.088  1.00  0.00           O  
HETATM   18  O2  UNL     1      -2.934   0.512   1.237  1.00  0.00           O  
HETATM   19  C17 UNL     1      -3.636   0.652   2.457  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.039   0.139   2.452  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.793   0.524   3.499  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.184   0.218   3.786  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.061   1.256   4.657  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.036   2.750   4.298  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.438   3.312   3.294  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.900   4.132   2.112  1.00  0.00           C  
HETATM   27  C25 UNL     1      -6.252   5.526   2.177  1.00  0.00           C  
HETATM   28  C26 UNL     1      -6.047   3.498   1.186  1.00  0.00           C  
HETATM   29  C27 UNL     1      -6.441   3.380  -0.323  1.00  0.00           C  
HETATM   30  C28 UNL     1      -6.614   2.229  -0.656  1.00  0.00           C  
HETATM   31  C29 UNL     1      -6.819   0.999  -1.177  1.00  0.00           C  
HETATM   32  C30 UNL     1      -6.056   0.737  -2.496  1.00  0.00           C  
HETATM   33  C31 UNL     1      -7.516   0.021  -0.658  1.00  0.00           C  
HETATM   34  C32 UNL     1      -7.447  -1.210  -1.310  1.00  0.00           C  
HETATM   35  C33 UNL     1      -7.607  -2.362  -1.815  1.00  0.00           C  
HETATM   36  C34 UNL     1      -6.489  -2.906  -2.467  1.00  0.00           C  
HETATM   37  C35 UNL     1      -5.962  -3.719  -3.260  1.00  0.00           C  
HETATM   38  C36 UNL     1      -6.792  -4.595  -3.957  1.00  0.00           C  
HETATM   39  C37 UNL     1      -4.464  -3.649  -3.218  1.00  0.00           C  
HETATM   40  C38 UNL     1      -3.545  -4.354  -3.815  1.00  0.00           C  
HETATM   41  C39 UNL     1      -2.197  -4.102  -3.609  1.00  0.00           C  
HETATM   42  C40 UNL     1      -1.117  -4.677  -3.959  1.00  0.00           C  
HETATM   43  C41 UNL     1      -1.288  -5.894  -4.821  1.00  0.00           C  
HETATM   44  C42 UNL     1       0.187  -4.276  -3.468  1.00  0.00           C  
HETATM   45  C43 UNL     1       1.353  -4.796  -3.665  1.00  0.00           C  
HETATM   46  C44 UNL     1       2.600  -4.283  -3.081  1.00  0.00           C  
HETATM   47  C45 UNL     1       3.748  -4.951  -3.260  1.00  0.00           C  
HETATM   48  C46 UNL     1       3.623  -6.213  -4.048  1.00  0.00           C  
HETATM   49  C47 UNL     1       5.010  -4.562  -2.654  1.00  0.00           C  
HETATM   50  C48 UNL     1       4.781  -3.678  -1.428  1.00  0.00           C  
HETATM   51  O3  UNL     1       4.135  -4.429  -0.434  1.00  0.00           O  
HETATM   52  C49 UNL     1       4.638  -4.676   0.848  1.00  0.00           C  
HETATM   53  O4  UNL     1       5.781  -4.234   1.137  1.00  0.00           O  
HETATM   54  C50 UNL     1       3.857  -5.447   1.826  1.00  0.00           C  
HETATM   55  C51 UNL     1       2.566  -4.670   2.145  1.00  0.00           C  
HETATM   56  C52 UNL     1       2.858  -3.296   2.669  1.00  0.00           C  
HETATM   57  C53 UNL     1       3.519  -3.209   4.000  1.00  0.00           C  
HETATM   58  C54 UNL     1       3.907  -1.804   4.244  1.00  0.00           C  
HETATM   59  C55 UNL     1       2.756  -0.806   4.192  1.00  0.00           C  
HETATM   60  C56 UNL     1       3.396   0.569   4.368  1.00  0.00           C  
HETATM   61  C57 UNL     1       2.488   1.743   4.333  1.00  0.00           C  
HETATM   62  C58 UNL     1       1.438   1.732   5.380  1.00  0.00           C  
HETATM   63  C59 UNL     1       0.567   2.906   5.540  1.00  0.00           C  
HETATM   64  C60 UNL     1      -0.371   3.356   4.514  1.00  0.00           C  
HETATM   65  C61 UNL     1       0.096   3.780   3.162  1.00  0.00           C  
HETATM   66  C62 UNL     1       1.077   4.922   3.261  1.00  0.00           C  
HETATM   67  C63 UNL     1       1.544   5.311   1.884  1.00  0.00           C  
HETATM   68  C64 UNL     1       2.277   4.163   1.228  1.00  0.00           C  
HETATM   69  C65 UNL     1       3.961  -2.509  -1.896  1.00  0.00           C  
HETATM   70  C66 UNL     1       2.591  -3.007  -2.355  1.00  0.00           C  
HETATM   71  C67 UNL     1       1.803  -3.078  -1.052  1.00  0.00           C  
HETATM   72  C68 UNL     1       2.011  -1.840  -3.132  1.00  0.00           C  
HETATM   73  C69 UNL     1      -3.866   0.497   4.896  1.00  0.00           C  
HETATM   74  C70 UNL     1      -3.165   0.624   6.197  1.00  0.00           C  
HETATM   75  C71 UNL     1      -4.424  -1.036   4.946  1.00  0.00           C  
HETATM   76  C72 UNL     1      -2.896   0.337   3.729  1.00  0.00           C  
HETATM   77  H1  UNL     1       5.310   0.970   0.255  1.00  0.00           H  
HETATM   78  H2  UNL     1       5.375   2.220   1.522  1.00  0.00           H  
HETATM   79  H3  UNL     1       6.183   0.597   1.824  1.00  0.00           H  
HETATM   80  H4  UNL     1       7.154   3.042   0.549  1.00  0.00           H  
HETATM   81  H5  UNL     1       8.081   1.532   0.923  1.00  0.00           H  
HETATM   82  H6  UNL     1       8.242   1.970  -1.458  1.00  0.00           H  
HETATM   83  H7  UNL     1       7.248   0.540  -1.183  1.00  0.00           H  
HETATM   84  H8  UNL     1       5.263   1.751  -1.699  1.00  0.00           H  
HETATM   85  H9  UNL     1       6.046   3.333  -1.607  1.00  0.00           H  
HETATM   86  H10 UNL     1       6.508   1.015  -3.582  1.00  0.00           H  
HETATM   87  H11 UNL     1       7.507   2.547  -3.642  1.00  0.00           H  
HETATM   88  H12 UNL     1       5.694   2.941  -5.232  1.00  0.00           H  
HETATM   89  H13 UNL     1       5.179   3.724  -3.723  1.00  0.00           H  
HETATM   90  H14 UNL     1       3.820   1.766  -3.045  1.00  0.00           H  
HETATM   91  H15 UNL     1       4.366   0.880  -4.556  1.00  0.00           H  
HETATM   92  H16 UNL     1       2.589   3.321  -4.293  1.00  0.00           H  
HETATM   93  H17 UNL     1       3.244   2.679  -5.891  1.00  0.00           H  
HETATM   94  H18 UNL     1       1.930   1.042  -3.749  1.00  0.00           H  
HETATM   95  H19 UNL     1       2.355   0.529  -5.430  1.00  0.00           H  
HETATM   96  H20 UNL     1       0.892   2.175  -6.462  1.00  0.00           H  
HETATM   97  H21 UNL     1       0.028   0.831  -5.709  1.00  0.00           H  
HETATM   98  H22 UNL     1       0.199   3.590  -4.285  1.00  0.00           H  
HETATM   99  H23 UNL     1      -1.040   3.016  -5.437  1.00  0.00           H  
HETATM  100  H24 UNL     1      -1.702   1.255  -4.111  1.00  0.00           H  
HETATM  101  H25 UNL     1      -1.801   2.766  -3.211  1.00  0.00           H  
HETATM  102  H26 UNL     1       0.553   2.031  -2.133  1.00  0.00           H  
HETATM  103  H27 UNL     1       0.154   0.496  -2.960  1.00  0.00           H  
HETATM  104  H28 UNL     1      -0.254   0.673  -0.546  1.00  0.00           H  
HETATM  105  H29 UNL     1      -1.513  -0.085  -1.663  1.00  0.00           H  
HETATM  106  H30 UNL     1      -2.717   2.087  -1.540  1.00  0.00           H  
HETATM  107  H31 UNL     1      -1.321   2.831  -0.667  1.00  0.00           H  
HETATM  108  H32 UNL     1      -3.764   1.766   2.564  1.00  0.00           H  
HETATM  109  H33 UNL     1      -5.434  -0.448   1.715  1.00  0.00           H  
HETATM  110  H34 UNL     1      -7.582  -0.454   2.951  1.00  0.00           H  
HETATM  111  H35 UNL     1      -7.838   1.153   3.729  1.00  0.00           H  
HETATM  112  H36 UNL     1      -7.424  -0.324   4.706  1.00  0.00           H  
HETATM  113  H37 UNL     1      -5.730   1.189   5.547  1.00  0.00           H  
HETATM  114  H38 UNL     1      -4.544   3.465   4.977  1.00  0.00           H  
HETATM  115  H39 UNL     1      -6.272   2.306   3.017  1.00  0.00           H  
HETATM  116  H40 UNL     1      -6.818   5.866   1.300  1.00  0.00           H  
HETATM  117  H41 UNL     1      -5.484   6.214   2.511  1.00  0.00           H  
HETATM  118  H42 UNL     1      -7.064   5.567   3.035  1.00  0.00           H  
HETATM  119  H43 UNL     1      -5.560   2.393   1.368  1.00  0.00           H  
HETATM  120  H44 UNL     1      -6.525   4.158  -0.926  1.00  0.00           H  
HETATM  121  H45 UNL     1      -7.672   2.716  -1.466  1.00  0.00           H  
HETATM  122  H46 UNL     1      -5.861   1.757  -2.909  1.00  0.00           H  
HETATM  123  H47 UNL     1      -5.046   0.367  -2.213  1.00  0.00           H  
HETATM  124  H48 UNL     1      -6.577   0.087  -3.180  1.00  0.00           H  
HETATM  125  H49 UNL     1      -8.121   0.205   0.217  1.00  0.00           H  
HETATM  126  H50 UNL     1      -6.157  -1.146  -1.702  1.00  0.00           H  
HETATM  127  H51 UNL     1      -8.611  -2.663  -1.674  1.00  0.00           H  
HETATM  128  H52 UNL     1      -5.508  -2.655  -1.666  1.00  0.00           H  
HETATM  129  H53 UNL     1      -7.791  -4.797  -3.615  1.00  0.00           H  
HETATM  130  H54 UNL     1      -6.309  -5.627  -3.955  1.00  0.00           H  
HETATM  131  H55 UNL     1      -6.797  -4.368  -5.098  1.00  0.00           H  
HETATM  132  H56 UNL     1      -3.986  -2.800  -2.650  1.00  0.00           H  
HETATM  133  H57 UNL     1      -4.002  -5.142  -4.465  1.00  0.00           H  
HETATM  134  H58 UNL     1      -1.924  -3.069  -3.077  1.00  0.00           H  
HETATM  135  H59 UNL     1      -2.376  -6.194  -4.816  1.00  0.00           H  
HETATM  136  H60 UNL     1      -0.841  -5.789  -5.797  1.00  0.00           H  
HETATM  137  H61 UNL     1      -0.797  -6.752  -4.296  1.00  0.00           H  
HETATM  138  H62 UNL     1       0.173  -3.401  -2.773  1.00  0.00           H  
HETATM  139  H63 UNL     1       1.400  -5.638  -4.315  1.00  0.00           H  
HETATM  140  H64 UNL     1       3.181  -5.929  -5.041  1.00  0.00           H  
HETATM  141  H65 UNL     1       2.891  -6.841  -3.442  1.00  0.00           H  
HETATM  142  H66 UNL     1       4.552  -6.746  -4.193  1.00  0.00           H  
HETATM  143  H67 UNL     1       5.645  -5.389  -2.320  1.00  0.00           H  
HETATM  144  H68 UNL     1       5.546  -3.908  -3.344  1.00  0.00           H  
HETATM  145  H69 UNL     1       5.757  -3.339  -1.086  1.00  0.00           H  
HETATM  146  H70 UNL     1       4.394  -5.636   2.747  1.00  0.00           H  
HETATM  147  H71 UNL     1       3.503  -6.425   1.413  1.00  0.00           H  
HETATM  148  H72 UNL     1       2.160  -5.225   3.091  1.00  0.00           H  
HETATM  149  H73 UNL     1       1.787  -4.738   1.404  1.00  0.00           H  
HETATM  150  H74 UNL     1       1.895  -2.727   2.764  1.00  0.00           H  
HETATM  151  H75 UNL     1       3.558  -2.771   1.935  1.00  0.00           H  
HETATM  152  H76 UNL     1       2.668  -3.501   4.736  1.00  0.00           H  
HETATM  153  H77 UNL     1       4.353  -3.910   4.192  1.00  0.00           H  
HETATM  154  H78 UNL     1       4.667  -1.449   3.497  1.00  0.00           H  
HETATM  155  H79 UNL     1       4.388  -1.739   5.254  1.00  0.00           H  
HETATM  156  H80 UNL     1       2.307  -0.843   3.190  1.00  0.00           H  
HETATM  157  H81 UNL     1       2.032  -0.974   5.002  1.00  0.00           H  
HETATM  158  H82 UNL     1       4.170   0.673   3.507  1.00  0.00           H  
HETATM  159  H83 UNL     1       4.016   0.557   5.287  1.00  0.00           H  
HETATM  160  H84 UNL     1       3.073   2.685   4.452  1.00  0.00           H  
HETATM  161  H85 UNL     1       2.084   1.798   3.291  1.00  0.00           H  
HETATM  162  H86 UNL     1       0.723   0.848   5.223  1.00  0.00           H  
HETATM  163  H87 UNL     1       1.926   1.450   6.391  1.00  0.00           H  
HETATM  164  H88 UNL     1      -0.099   2.633   6.488  1.00  0.00           H  
HETATM  165  H89 UNL     1       1.193   3.771   5.960  1.00  0.00           H  
HETATM  166  H90 UNL     1      -0.881   4.368   4.943  1.00  0.00           H  
HETATM  167  H91 UNL     1      -1.303   2.724   4.480  1.00  0.00           H  
HETATM  168  H92 UNL     1       0.426   2.965   2.545  1.00  0.00           H  
HETATM  169  H93 UNL     1      -0.834   4.253   2.651  1.00  0.00           H  
HETATM  170  H94 UNL     1       0.588   5.766   3.790  1.00  0.00           H  
HETATM  171  H95 UNL     1       1.984   4.626   3.874  1.00  0.00           H  
HETATM  172  H96 UNL     1       0.697   5.620   1.275  1.00  0.00           H  
HETATM  173  H97 UNL     1       2.289   6.150   1.966  1.00  0.00           H  
HETATM  174  H98 UNL     1       3.031   3.774   1.998  1.00  0.00           H  
HETATM  175  H99 UNL     1       1.654   3.315   0.953  1.00  0.00           H  
HETATM  176  HA0 UNL     1       2.890   4.557   0.372  1.00  0.00           H  
HETATM  177  HA1 UNL     1       3.763  -1.762  -1.071  1.00  0.00           H  
HETATM  178  HA2 UNL     1       4.525  -2.031  -2.691  1.00  0.00           H  
HETATM  179  HA3 UNL     1       1.362  -4.117  -0.979  1.00  0.00           H  
HETATM  180  HA4 UNL     1       2.488  -2.951  -0.159  1.00  0.00           H  
HETATM  181  HA5 UNL     1       1.069  -2.275  -0.944  1.00  0.00           H  
HETATM  182  HA6 UNL     1       2.813  -1.157  -3.497  1.00  0.00           H  
HETATM  183  HA7 UNL     1       1.382  -1.221  -2.468  1.00  0.00           H  
HETATM  184  HA8 UNL     1       1.469  -2.166  -4.014  1.00  0.00           H  
HETATM  185  HA9 UNL     1      -3.486  -0.293   6.861  1.00  0.00           H  
HETATM  186  HB0 UNL     1      -2.103   0.549   6.159  1.00  0.00           H  
HETATM  187  HB1 UNL     1      -3.586   1.461   6.803  1.00  0.00           H  
HETATM  188  HB2 UNL     1      -4.530  -1.300   6.012  1.00  0.00           H  
HETATM  189  HB3 UNL     1      -3.622  -1.673   4.526  1.00  0.00           H  
HETATM  190  HB4 UNL     1      -5.306  -1.097   4.372  1.00  0.00           H  
HETATM  191  HB5 UNL     1      -1.931   0.803   3.846  1.00  0.00           H  
HETATM  192  HB6 UNL     1      -2.650  -0.777   3.666  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3   80   81
CONECT    3    4   82   83
CONECT    4    5   84   85
CONECT    5    6   86   87
CONECT    6    7   88   89
CONECT    7    8   90   91
CONECT    8    9   92   93
CONECT    9   10   94   95
CONECT   10   11   96   97
CONECT   11   12   98   99
CONECT   12   13  100  101
CONECT   13   14  102  103
CONECT   14   15  104  105
CONECT   15   16  106  107
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   76  108
CONECT   20   21   21  109
CONECT   21   22   23
CONECT   22  110  111  112
CONECT   23   24   73  113
CONECT   24   25   25  114
CONECT   25   26  115
CONECT   26   27   28   28
CONECT   27  116  117  118
CONECT   28   29  119
CONECT   29   30   30  120
CONECT   30   31  121
CONECT   31   32   33   33
CONECT   32  122  123  124
CONECT   33   34  125
CONECT   34   35   35  126
CONECT   35   36  127
CONECT   36   37   37  128
CONECT   37   38   39
CONECT   38  129  130  131
CONECT   39   40   40  132
CONECT   40   41  133
CONECT   41   42   42  134
CONECT   42   43   44
CONECT   43  135  136  137
CONECT   44   45   45  138
CONECT   45   46  139
CONECT   46   47   47   70
CONECT   47   48   49
CONECT   48  140  141  142
CONECT   49   50  143  144
CONECT   50   51   69  145
CONECT   51   52
CONECT   52   53   53   54
CONECT   54   55  146  147
CONECT   55   56  148  149
CONECT   56   57  150  151
CONECT   57   58  152  153
CONECT   58   59  154  155
CONECT   59   60  156  157
CONECT   60   61  158  159
CONECT   61   62  160  161
CONECT   62   63  162  163
CONECT   63   64  164  165
CONECT   64   65  166  167
CONECT   65   66  168  169
CONECT   66   67  170  171
CONECT   67   68  172  173
CONECT   68  174  175  176
CONECT   69   70  177  178
CONECT   70   71   72
CONECT   71  179  180  181
CONECT   72  182  183  184
CONECT   73   74   75   76
CONECT   74  185  186  187
CONECT   75  188  189  190
CONECT   76  191  192
END
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SMILES for HMDB0036566 (Xantofyl palmitate)

CCCCCCCCCCCCCCCC(=O)OC1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2C(C)=CC(CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1
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INCHI for HMDB0036566 (Xantofyl palmitate)

InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Xantofyl palmitic acidGenerator
AdaptinolHMDB
AptinolHMDB
e161bHMDB
HelenienHMDB
Helenien, janHMDB
HeligalHMDB
Lutein dipalmitateHMDB
Xantofyl palmitate, innHMDB
Xantophyll dipalmitateHMDB
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(Hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-yl hexadecanoic acidGenerator
Chemical FormulaC72H116O4
Average Molecular Weight1045.689
Monoisotopic Molecular Weight1044.8873622
IUPAC Name4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate
Traditional Name4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate
CAS Registry Number547-17-1
SMILES
CCCCCCCCCCCCCCCC(=O)OC1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2C(C)=CC(CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1
InChI Identifier
InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+
InChI KeyYHGJHDJZIOYZIR-HZXCUAKRSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentXanthophylls
Alternative Parents
Substituents
  • Xanthophyll
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point92 °CNot Available
Boiling Point956.44 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility2.1e-27 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP28.331 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.2e-05 g/LALOGPS
logP10.96ALOGPS
logP22.39ChemAxon
logS-7.3ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity342.25 m³·mol⁻¹ChemAxon
Polarizability140.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+359.20530932474
DeepCCS[M-H]-357.48130932474
DeepCCS[M-2H]-391.5930932474
DeepCCS[M+Na]+365.53430932474
AllCCS[M+H]+350.832859911
AllCCS[M+H-H2O]+351.232859911
AllCCS[M+NH4]+350.532859911
AllCCS[M+Na]+350.432859911
AllCCS[M-H]-311.432859911
AllCCS[M+Na-2H]-317.132859911
AllCCS[M+HCOO]-323.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.0.81 minutes32390414
Predicted by Siyang on May 30, 202278.867 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.91 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid9594.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid2183.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid836.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid1142.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1742.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid3482.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid2445.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)189.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid7217.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid2136.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid4822.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid2834.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1610.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1216.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1833.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water15.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015470
KNApSAcK IDC00003774
Chemspider ID4900218
KEGG Compound IDC08597
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6373854
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1416421
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.