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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:10:34 UTC

Update Date

2021-09-26 22:58:04 UTC

HMDB ID

HMDB0248021

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phoenicoxanthin

Description

Phoenicoxanthin 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 significant number of articles have been published on Phoenicoxanthin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phoenicoxanthin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phoenicoxanthin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112103102D          

 43 44  0  0  0  0            999 V2000
   -5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.0039   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
 11  3  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 36 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 32 41  1  0  0  0  0
 17 42  1  0  0  0  0
 13 43  1  0  0  0  0
M  END

HMDB0248021
     RDKit          3D
Phoenicoxanthin
 95 96  0  0  0  0  0  0  0  0999 V2000
   -2.6182    2.8142   -3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199    1.8837   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243    1.2811   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715    0.7471   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1272    1.0780   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684    0.4210   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154   -0.6927    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4485    1.0273   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6597    0.8044   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6294   -0.0661   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9281    0.4172    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2927    1.8156   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8615   -0.4862    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0665   -0.4193    0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3852   -1.4325    1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3593    1.5218   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    2.0440   -2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244    1.8298   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509    1.0729   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    0.8198   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    1.3200   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    0.0975    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -0.2576    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4117   -0.0705    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4459   -0.5176    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048   -1.2095    2.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8014   -0.3217    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -0.6621    1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2595   -0.4675    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9629   -1.4773    3.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6521   -0.6541    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5785   -1.3251    2.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8882    0.4132    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1874    0.4358    0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9576   -0.0001   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6248   -2.5185    3.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9237   -1.5440    3.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8324    0.4843    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4769    1.8993    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  2  3
  4  5  1  0
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  2 20  2  3
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 43 95  1  0
M  END


  Mrv1652309112103102D          

 43 44  0  0  0  0            999 V2000
   -5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4233   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0360   -1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
 11  3  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 24 22  1  4  0  0  0
 24 25  2  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 32 41  1  0  0  0  0
 17 42  1  0  0  0  0
 13 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248021

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3

> <INCHI_KEY>
OOUTWVMJGMVRQF-UHFFFAOYSA-N

> <FORMULA>
C40H52O3

> <MOLECULAR_WEIGHT>
580.853

> <EXACT_MASS>
580.391645534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
72.10614529610675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
8.15

> <JCHEM_LOGP>
8.918448456666667

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.890319949316172

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.3727277615472

> <JCHEM_PKA_STRONGEST_BASIC>
-3.510568819413165

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
194.49040000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248021
     RDKit          3D
Phoenicoxanthin
 95 96  0  0  0  0  0  0  0  0999 V2000
   -2.6182    2.8142   -3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199    1.8837   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243    1.2811   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715    0.7471   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1272    1.0780   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684    0.4210   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154   -0.6927    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4485    1.0273   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6597    0.8044   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6294   -0.0661   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9281    0.4172    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2927    1.8156   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8615   -0.4862    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0665   -0.4193    0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3852   -1.4325    1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0656   -2.0713    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6577   -1.5541    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4870   -2.2583   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8092   -1.9955   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593    1.5218   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    2.0440   -2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244    1.8298   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509    1.0729   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    0.8198   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    1.3200   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    0.0975    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -0.2576    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4117   -0.0705    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4459   -0.5176    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048   -1.2095    2.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8014   -0.3217    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -0.6621    1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2595   -0.4675    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2591   -0.8438    2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9629   -1.4773    3.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6521   -0.6541    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5785   -1.3251    2.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8882    0.4132    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1874    0.4358    0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9576   -0.0001   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5134    0.0452   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000   -0.9658   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9769    1.4073   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    3.1106   -3.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    3.7604   -2.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    2.3572   -4.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    2.1140   -2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959   -0.1623   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3425    1.9176   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6460   -0.8678    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676   -1.6366   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441   -0.4048    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2721    2.1044   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2602    1.8064   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3333    2.0054    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6608    2.5722    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2856   -0.8947    2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2405   -3.1877    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3409   -1.9375    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8381   -3.2106   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9072   -1.6667   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7961   -2.6785    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5427   -2.5283   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3436   -2.6586   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2135   -1.1075   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    0.8660   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753    2.6725   -3.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    2.3087   -2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    0.6493   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    1.6674   -2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    0.4546   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    2.1469   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -0.1849    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7055    0.4554   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446   -1.6549    3.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096   -0.4753    3.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3785   -2.0486    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9297    0.1657    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345   -1.1569    2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2662   -0.9058    4.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248   -2.5185    3.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9237   -1.5440    3.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5160    1.3543    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8324    0.4843    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1759    0.5805   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2572   -1.0657   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1958   -0.4223   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -1.7068   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8214    2.1034   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4769    1.8993    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
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  2 20  2  3
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 31 81  1  0
 32 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 38 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 42 90  1  0
 42 91  1  0
 42 92  1  0
 43 93  1  0
 43 94  1  0
 43 95  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -10.669 -26.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002 -26.180   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.002 -27.720   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.725 -21.740   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.279 -21.740   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -28.007  -5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -23.190  -1.774   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -22.467  -3.026   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -28.007  -2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.337 -21.560   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    9   10                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    3   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   43                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   31   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35                                                            
CONECT   41   32                                                            
CONECT   42   17                                                            
CONECT   43   13                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

COMPND    HMDB0248021
HETATM    1  C1  UNL     1      -2.618   2.814  -3.117  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.620   1.884  -1.950  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.724   1.281  -1.403  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.772   0.747  -0.917  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.127   1.078  -1.168  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.168   0.421  -0.609  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.815  -0.693   0.294  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.448   1.027  -0.789  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.660   0.804  -0.573  1.00  0.00           C  
HETATM   10  C10 UNL     1     -10.629  -0.066  -0.098  1.00  0.00           C  
HETATM   11  C11 UNL     1     -11.928   0.417   0.064  1.00  0.00           C  
HETATM   12  C12 UNL     1     -12.293   1.816  -0.269  1.00  0.00           C  
HETATM   13  C13 UNL     1     -12.862  -0.486   0.720  1.00  0.00           C  
HETATM   14  O1  UNL     1     -14.067  -0.419   0.360  1.00  0.00           O  
HETATM   15  C14 UNL     1     -12.385  -1.433   1.760  1.00  0.00           C  
HETATM   16  C15 UNL     1     -11.066  -2.071   1.343  1.00  0.00           C  
HETATM   17  C16 UNL     1     -10.658  -1.554   0.006  1.00  0.00           C  
HETATM   18  C17 UNL     1      -9.487  -2.258  -0.537  1.00  0.00           C  
HETATM   19  C18 UNL     1     -11.809  -1.995  -0.997  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.359   1.522  -1.546  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.245   2.044  -2.283  1.00  0.00           C  
HETATM   22  C21 UNL     1       1.024   1.830  -1.982  1.00  0.00           C  
HETATM   23  C22 UNL     1       1.451   1.073  -0.880  1.00  0.00           C  
HETATM   24  C23 UNL     1       2.697   0.820  -0.560  1.00  0.00           C  
HETATM   25  C24 UNL     1       3.800   1.320  -1.382  1.00  0.00           C  
HETATM   26  C25 UNL     1       2.966   0.098   0.672  1.00  0.00           C  
HETATM   27  C26 UNL     1       4.062  -0.258   1.237  1.00  0.00           C  
HETATM   28  C27 UNL     1       5.412  -0.071   0.866  1.00  0.00           C  
HETATM   29  C28 UNL     1       6.446  -0.518   1.639  1.00  0.00           C  
HETATM   30  C29 UNL     1       6.105  -1.210   2.898  1.00  0.00           C  
HETATM   31  C30 UNL     1       7.801  -0.322   1.175  1.00  0.00           C  
HETATM   32  C31 UNL     1       8.887  -0.662   1.799  1.00  0.00           C  
HETATM   33  C32 UNL     1      10.260  -0.467   1.328  1.00  0.00           C  
HETATM   34  C33 UNL     1      11.259  -0.844   2.096  1.00  0.00           C  
HETATM   35  C34 UNL     1      10.963  -1.477   3.440  1.00  0.00           C  
HETATM   36  C35 UNL     1      12.652  -0.654   1.718  1.00  0.00           C  
HETATM   37  O2  UNL     1      13.578  -1.325   2.212  1.00  0.00           O  
HETATM   38  C36 UNL     1      12.888   0.413   0.675  1.00  0.00           C  
HETATM   39  O3  UNL     1      14.187   0.436   0.264  1.00  0.00           O  
HETATM   40  C37 UNL     1      11.958  -0.000  -0.461  1.00  0.00           C  
HETATM   41  C38 UNL     1      10.513   0.045  -0.025  1.00  0.00           C  
HETATM   42  C39 UNL     1       9.800  -0.966  -0.965  1.00  0.00           C  
HETATM   43  C40 UNL     1       9.977   1.407  -0.331  1.00  0.00           C  
HETATM   44  H1  UNL     1      -3.676   3.111  -3.370  1.00  0.00           H  
HETATM   45  H2  UNL     1      -2.110   3.760  -2.934  1.00  0.00           H  
HETATM   46  H3  UNL     1      -2.216   2.357  -4.027  1.00  0.00           H  
HETATM   47  H4  UNL     1      -4.577   2.114  -2.196  1.00  0.00           H  
HETATM   48  H5  UNL     1      -4.596  -0.162  -0.272  1.00  0.00           H  
HETATM   49  H6  UNL     1      -6.342   1.918  -1.863  1.00  0.00           H  
HETATM   50  H7  UNL     1      -7.646  -0.868   1.044  1.00  0.00           H  
HETATM   51  H8  UNL     1      -6.668  -1.637  -0.231  1.00  0.00           H  
HETATM   52  H9  UNL     1      -5.944  -0.405   0.967  1.00  0.00           H  
HETATM   53  H10 UNL     1      -8.272   2.104  -1.309  1.00  0.00           H  
HETATM   54  H11 UNL     1     -10.260   1.806  -0.996  1.00  0.00           H  
HETATM   55  H12 UNL     1     -13.333   2.005   0.068  1.00  0.00           H  
HETATM   56  H13 UNL     1     -12.221   1.990  -1.368  1.00  0.00           H  
HETATM   57  H14 UNL     1     -11.661   2.572   0.235  1.00  0.00           H  
HETATM   58  H15 UNL     1     -13.137  -2.225   1.853  1.00  0.00           H  
HETATM   59  H16 UNL     1     -12.286  -0.895   2.719  1.00  0.00           H  
HETATM   60  H17 UNL     1     -11.240  -3.188   1.206  1.00  0.00           H  
HETATM   61  H18 UNL     1     -10.341  -1.938   2.123  1.00  0.00           H  
HETATM   62  H19 UNL     1      -9.838  -3.211  -1.082  1.00  0.00           H  
HETATM   63  H20 UNL     1      -8.907  -1.667  -1.267  1.00  0.00           H  
HETATM   64  H21 UNL     1      -8.796  -2.678   0.224  1.00  0.00           H  
HETATM   65  H22 UNL     1     -12.543  -2.528  -0.407  1.00  0.00           H  
HETATM   66  H23 UNL     1     -11.344  -2.659  -1.766  1.00  0.00           H  
HETATM   67  H24 UNL     1     -12.214  -1.108  -1.474  1.00  0.00           H  
HETATM   68  H25 UNL     1      -1.286   0.866  -0.702  1.00  0.00           H  
HETATM   69  H26 UNL     1      -0.475   2.672  -3.172  1.00  0.00           H  
HETATM   70  H27 UNL     1       1.737   2.309  -2.712  1.00  0.00           H  
HETATM   71  H28 UNL     1       0.678   0.649  -0.211  1.00  0.00           H  
HETATM   72  H29 UNL     1       3.408   1.667  -2.397  1.00  0.00           H  
HETATM   73  H30 UNL     1       4.459   0.455  -1.736  1.00  0.00           H  
HETATM   74  H31 UNL     1       4.379   2.147  -1.017  1.00  0.00           H  
HETATM   75  H32 UNL     1       1.993  -0.185   1.202  1.00  0.00           H  
HETATM   76  H33 UNL     1       3.906  -0.820   2.211  1.00  0.00           H  
HETATM   77  H34 UNL     1       5.705   0.455  -0.022  1.00  0.00           H  
HETATM   78  H35 UNL     1       6.945  -1.655   3.444  1.00  0.00           H  
HETATM   79  H36 UNL     1       5.510  -0.475   3.521  1.00  0.00           H  
HETATM   80  H37 UNL     1       5.378  -2.049   2.740  1.00  0.00           H  
HETATM   81  H38 UNL     1       7.930   0.166   0.200  1.00  0.00           H  
HETATM   82  H39 UNL     1       8.734  -1.157   2.770  1.00  0.00           H  
HETATM   83  H40 UNL     1      10.266  -0.906   4.039  1.00  0.00           H  
HETATM   84  H41 UNL     1      10.625  -2.519   3.251  1.00  0.00           H  
HETATM   85  H42 UNL     1      11.924  -1.544   3.973  1.00  0.00           H  
HETATM   86  H43 UNL     1      12.516   1.354   1.098  1.00  0.00           H  
HETATM   87  H44 UNL     1      14.832   0.484   1.001  1.00  0.00           H  
HETATM   88  H45 UNL     1      12.176   0.580  -1.355  1.00  0.00           H  
HETATM   89  H46 UNL     1      12.257  -1.066  -0.683  1.00  0.00           H  
HETATM   90  H47 UNL     1       9.196  -0.422  -1.717  1.00  0.00           H  
HETATM   91  H48 UNL     1       9.215  -1.707  -0.396  1.00  0.00           H  
HETATM   92  H49 UNL     1      10.565  -1.549  -1.519  1.00  0.00           H  
HETATM   93  H50 UNL     1       9.347   1.396  -1.281  1.00  0.00           H  
HETATM   94  H51 UNL     1      10.821   2.103  -0.630  1.00  0.00           H  
HETATM   95  H52 UNL     1       9.477   1.899   0.503  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   20   20
CONECT    3    4    4   47
CONECT    4    5   48
CONECT    5    6    6   49
CONECT    6    7    8
CONECT    7   50   51   52
CONECT    8    9    9   53
CONECT    9   10   54
CONECT   10   11   11   17
CONECT   11   12   13
CONECT   12   55   56   57
CONECT   13   14   14   15
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   19
CONECT   18   62   63   64
CONECT   19   65   66   67
CONECT   20   21   68
CONECT   21   22   22   69
CONECT   22   23   70
CONECT   23   24   24   71
CONECT   24   25   26
CONECT   25   72   73   74
CONECT   26   27   27   75
CONECT   27   28   76
CONECT   28   29   29   77
CONECT   29   30   31
CONECT   30   78   79   80
CONECT   31   32   32   81
CONECT   32   33   82
CONECT   33   34   34   41
CONECT   34   35   36
CONECT   35   83   84   85
CONECT   36   37   37   38
CONECT   38   39   40   86
CONECT   39   87
CONECT   40   41   88   89
CONECT   41   42   43
CONECT   42   90   91   92
CONECT   43   93   94   95
END

HMDB0248021
     RDKit          3D
Phoenicoxanthin
 95 96  0  0  0  0  0  0  0  0999 V2000
   -2.6182    2.8142   -3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199    1.8837   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243    1.2811   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715    0.7471   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1272    1.0780   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684    0.4210   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154   -0.6927    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4485    1.0273   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6597    0.8044   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6294   -0.0661   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9281    0.4172    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2927    1.8156   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8615   -0.4862    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0665   -0.4193    0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3852   -1.4325    1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0656   -2.0713    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6577   -1.5541    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4870   -2.2583   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8092   -1.9955   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593    1.5218   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    2.0440   -2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244    1.8298   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509    1.0729   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    0.8198   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    1.3200   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    0.0975    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -0.2576    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4117   -0.0705    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4459   -0.5176    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048   -1.2095    2.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8014   -0.3217    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -0.6621    1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2595   -0.4675    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2591   -0.8438    2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9629   -1.4773    3.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6521   -0.6541    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5785   -1.3251    2.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8882    0.4132    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1874    0.4358    0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9576   -0.0001   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5134    0.0452   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000   -0.9658   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9769    1.4073   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    3.1106   -3.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    3.7604   -2.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    2.3572   -4.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    2.1140   -2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959   -0.1623   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3425    1.9176   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6460   -0.8678    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676   -1.6366   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441   -0.4048    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2721    2.1044   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2602    1.8064   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3333    2.0054    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2210    1.9896   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6608    2.5722    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1368   -2.2247    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2856   -0.8947    2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2405   -3.1877    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3409   -1.9375    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8381   -3.2106   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9072   -1.6667   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7961   -2.6785    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5427   -2.5283   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3436   -2.6586   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2135   -1.1075   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    0.8660   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753    2.6725   -3.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    2.3087   -2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    0.6493   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    1.6674   -2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    0.4546   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    2.1469   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -0.1849    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064   -0.8198    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055    0.4554   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446   -1.6549    3.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096   -0.4753    3.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3785   -2.0486    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9297    0.1657    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345   -1.1569    2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2662   -0.9058    4.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248   -2.5185    3.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9237   -1.5440    3.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5160    1.3543    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8324    0.4843    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1759    0.5805   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2572   -1.0657   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1958   -0.4223   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -1.7068   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5647   -1.5486   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3472    1.3964   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8214    2.1034   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4769    1.8993    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  2 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
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 36 38  1  0
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 17 10  1  0
 41 33  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  9 54  1  0
 12 55  1  0
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 15 58  1  0
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 16 60  1  0
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 32 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 38 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 42 90  1  0
 42 91  1  0
 42 92  1  0
 43 93  1  0
 43 94  1  0
 43 95  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₅₂O₃

Average Molecular Weight

580.853

Monoisotopic Molecular Weight

580.391645534

IUPAC Name

6-hydroxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

Traditional Name

6-hydroxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C

InChI Identifier

InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3

InChI Key

OOUTWVMJGMVRQF-UHFFFAOYSA-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
Cyclohexenone
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

a ketocarotenoid (CPD-7849 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.15	ALOGPS
logP	8.92	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.37	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.49 m³·mol⁻¹	ChemAxon
Polarizability	72.11 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
DeepCCS	[M+H]+	242.323	30932474
DeepCCS	[M-H]-	240.119	30932474
DeepCCS	[M-2H]-	273.359	30932474
DeepCCS	[M+Na]+	248.235	30932474
AllCCS	[M+H]+	256.5	32859911
AllCCS	[M+H-H2O]+	254.8	32859911
AllCCS	[M+NH4]+	258.1	32859911
AllCCS	[M+Na]+	258.6	32859911
AllCCS	[M-H]-	230.1	32859911
AllCCS	[M+Na-2H]-	233.8	32859911
AllCCS	[M+HCOO]-	238.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phoenicoxanthin	CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C	6487.0	Standard polar	33892256
Phoenicoxanthin	CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C	4890.4	Standard non polar	33892256
Phoenicoxanthin	CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C	4968.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phoenicoxanthin,2TMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1(C)C	4734.4	Semi standard non polar	33892256
Phoenicoxanthin,2TMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1(C)C	4590.4	Standard non polar	33892256
Phoenicoxanthin,2TMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1(C)C	4656.8	Standard polar	33892256
Phoenicoxanthin,2TMS,isomer #2	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C)=CCC1(C)C	4797.3	Semi standard non polar	33892256
Phoenicoxanthin,2TMS,isomer #2	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C)=CCC1(C)C	4529.6	Standard non polar	33892256
Phoenicoxanthin,2TMS,isomer #2	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C)=CCC1(C)C	4668.5	Standard polar	33892256
Phoenicoxanthin,2TMS,isomer #3	CC(C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C)=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C)=C(O)CC1(C)C	4706.6	Semi standard non polar	33892256
Phoenicoxanthin,2TMS,isomer #3	CC(C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C)=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C)=C(O)CC1(C)C	4411.2	Standard non polar	33892256
Phoenicoxanthin,2TMS,isomer #3	CC(C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C)=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C)=C(O)CC1(C)C	4702.7	Standard polar	33892256
Phoenicoxanthin,3TMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C)=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1(C)C	4590.7	Semi standard non polar	33892256
Phoenicoxanthin,3TMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C)=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1(C)C	4400.5	Standard non polar	33892256
Phoenicoxanthin,3TMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C)=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1(C)C	4625.5	Standard polar	33892256
Phoenicoxanthin,2TBDMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC1(C)C	5214.8	Semi standard non polar	33892256
Phoenicoxanthin,2TBDMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC1(C)C	5057.9	Standard non polar	33892256
Phoenicoxanthin,2TBDMS,isomer #1	CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC1(C)C	4784.8	Standard polar	33892256
Phoenicoxanthin,2TBDMS,isomer #2	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C(C)(C)C)=CCC1(C)C	5245.3	Semi standard non polar	33892256
Phoenicoxanthin,2TBDMS,isomer #2	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C(C)(C)C)=CCC1(C)C	4940.0	Standard non polar	33892256
Phoenicoxanthin,2TBDMS,isomer #2	CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C(C)(C)C)=CCC1(C)C	4801.8	Standard polar	33892256
Phoenicoxanthin,2TBDMS,isomer #3	CC(C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C(C)(C)C)=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O)CC1(C)C	5182.4	Semi standard non polar	33892256
Phoenicoxanthin,2TBDMS,isomer #3	CC(C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C(C)(C)C)=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O)CC1(C)C	4833.9	Standard non polar	33892256
Phoenicoxanthin,2TBDMS,isomer #3	CC(C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C(C)(C)C)=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O)CC1(C)C	4848.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phoenicoxanthin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phoenicoxanthin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phoenicoxanthin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phoenicoxanthin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phoenicoxanthin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phoenicoxanthin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - Phoenicoxanthin 10V, Positive-QTOF	splash10-0560-0373490000-b01d0a8a6ef7312b9562	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phoenicoxanthin 20V, Positive-QTOF	splash10-03dj-0595330000-e3e77cd42813c18120ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phoenicoxanthin 40V, Positive-QTOF	splash10-0aou-0146900000-38d6776de73ab1a5d60f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phoenicoxanthin 10V, Negative-QTOF	splash10-004i-0002090000-623baaeb35e4740615d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phoenicoxanthin 20V, Negative-QTOF	splash10-004i-0126190000-5657898f45e6367f1335	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phoenicoxanthin 40V, Negative-QTOF	splash10-0gvk-0439240000-59179642a866de66ff83	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25203867

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Phoenicoxanthin (HMDB0248021)

MOL for HMDB0248021 (Phoenicoxanthin)

3D MOL for HMDB0248021 (Phoenicoxanthin)

3D SDF for HMDB0248021 (Phoenicoxanthin)

3D-SDF for HMDB0248021 (Phoenicoxanthin)

PDB for HMDB0248021 (Phoenicoxanthin)

3D PDB for HMDB0248021 (Phoenicoxanthin)

SMILES for HMDB0248021 (Phoenicoxanthin)

INCHI for HMDB0248021 (Phoenicoxanthin)

Structure for HMDB0248021 (Phoenicoxanthin)

3D Structure for HMDB0248021 (Phoenicoxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra