NP-MRD: Showing NP-Card for (3'S,5'R,6S,6'R)-19'-(Acetyloxy)-4,5,6',7'-tetradehydro-5,5',6,6',7,8-hexahydro-3',5',6-trihydroxy-3,8-dioxo-beta,beta-carotene (NP0065823)

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Record Information

Version

2.0

Created at

2022-04-28 10:01:32 UTC

Updated at

2022-04-28 10:01:32 UTC

NP-MRD ID

NP0065823

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3'S,5'R,6S,6'R)-19'-(Acetyloxy)-4,5,6',7'-tetradehydro-5,5',6,6',7,8-hexahydro-3',5',6-trihydroxy-3,8-dioxo-beta,beta-carotene

Description

(2Z,4E,6E,8E,10E,12E,14E)-2-{2-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]ethenyl}-17-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl acetate 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. (3'S,5'R,6S,6'R)-19'-(Acetyloxy)-4,5,6',7'-tetradehydro-5,5',6,6',7,8-hexahydro-3',5',6-trihydroxy-3,8-dioxo-beta,beta-carotene is found in Muricella sp. Based on a literature review very few articles have been published on (2Z,4E,6E,8E,10E,12E,14E)-2-{2-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]ethenyl}-17-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212012D          

 49 50  0  0  1  0            999 V2000
   -1.2366   14.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   13.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   13.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   12.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   11.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   11.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   10.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    9.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    8.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262    8.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084    7.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    6.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    6.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    5.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    4.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8764    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4581   12.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4149   11.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   15.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   16.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   16.2283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1419   15.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   14.8211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3408   14.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   14.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   17.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   14.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515   15.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
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 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 21 31  1  1  0  0  0
 17 32  1  0  0  0  0
 13 33  1  0  0  0  0
  8 34  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  1 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  1 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  6  0  0  0
 42 47  1  6  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
M  END

     RDKit          3D

105106  0  0  0  0  0  0  0  0999 V2000
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   -6.2478   -1.5685   -2.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410   -0.6289   -1.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3921   -1.4498    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1431   -0.9531    1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059   -0.4936    1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837   -0.5889    1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3457    0.0813    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  2  4  1  0
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 48100  1  0
 48101  1  0
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 49103  1  0
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 49105  1  0
  7 55  1  0
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 18 69  1  0
 18 70  1  0
 19 71  1  0
M  END


  Mrv1652304282212012D          

 49 50  0  0  1  0            999 V2000
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   -1.5528   11.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   11.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   10.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    9.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    8.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8084    7.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0299    5.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    4.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    2.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    9.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   12.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722   12.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   12.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   12.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   11.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   15.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   16.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   16.2283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1419   15.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   14.8211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3408   14.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   14.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   17.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   14.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515   15.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 21 31  1  1  0  0  0
 17 32  1  0  0  0  0
 13 33  1  0  0  0  0
  8 34  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  1 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  1 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  6  0  0  0
 42 47  1  6  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065823

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC\C(=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@@]1(O)C(C)=CC(=O)CC1(C)C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C42H56O7/c1-29(17-13-19-31(3)37(46)27-42(48)32(4)23-35(44)25-40(42,8)9)15-11-12-16-30(2)18-14-20-34(28-49-33(5)43)21-22-38-39(6,7)24-36(45)26-41(38,10)47/h11-21,23,36,45,47-48H,24-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,34-20-/t22?,36-,41+,42+/m0/s1

> <INCHI_KEY>
QNSKAMRZYAIYJY-DULFIGJISA-N

> <FORMULA>
C42H56O7

> <MOLECULAR_WEIGHT>
672.903

> <EXACT_MASS>
672.402604143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
79.3069461459881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E,6E,8E,10E,12E,14E)-2-{2-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]ethenyl}-17-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl acetate

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
5.856940835333333

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.160077687089675

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.458956815777995

> <JCHEM_PKA_STRONGEST_BASIC>
-2.743137709109548

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000002

> <JCHEM_REFRACTIVITY>
206.28110000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6E,8E,10E,12E,14E)-2-{2-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]ethenyl}-17-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -2.308  27.399   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.835  25.952   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.362  24.504   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.372  23.325   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.898  21.878   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.909  20.698   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.435  19.251   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.445  18.071   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.972  16.624   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.982  15.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.509  13.997   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.519  12.817   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.046  11.370   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.056  10.191   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.583   8.743   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.407   7.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.119   6.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.870   4.937   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.387   5.204   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.483   2.846   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.206   1.594   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.324   3.490   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.636   5.849   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.562  11.103   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.071  18.338   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.855  23.592   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.135  22.412   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.651  22.680   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.178  24.127   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.641  21.500   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.298  28.578   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.771  30.025   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.255  30.293   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.265  29.113   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.792  27.666   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.636  27.089   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.471  26.160   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.728  31.740   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.512  27.630   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.763  29.054   0.000  0.00  0.00           C+0
CONECT    1    2   40   44                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   35                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   33                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   27   31                                             
CONECT   22   21   23   29   30                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   21   28                                                  
CONECT   28   27                                                            
CONECT   29   22                                                            
CONECT   30   22                                                            
CONECT   31   21                                                            
CONECT   32   17                                                            
CONECT   33   13                                                            
CONECT   34    8                                                            
CONECT   35    4   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    1   41   48   49                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43    1   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42                                                            
CONECT   48   40                                                            
CONECT   49   40                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

View in JSmol

Synonyms

Value	Source
(2Z,4E,6E,8E,10E,12E,14E)-2-{2-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]ethenyl}-17-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl acetic acid	Generator

Chemical Formula

C₄₂H₅₆O₇

Average Mass

672.9030 Da

Monoisotopic Mass

672.40260 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC\C(=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@@]1(O)C(C)=CC(=O)CC1(C)C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O

InChI Identifier

InChI=1S/C42H56O7/c1-29(17-13-19-31(3)37(46)27-42(48)32(4)23-35(44)25-40(42,8)9)15-11-12-16-30(2)18-14-20-34(28-49-33(5)43)21-22-38-39(6,7)24-36(45)26-41(38,10)47/h11-21,23,36,45,47-48H,24-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,34-20-/t22?,36-,41+,42+/m0/s1

InChI Key

QNSKAMRZYAIYJY-DULFIGJISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Muricella sp.	-	KNApSAcK

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
Fatty alcohol ester
Cyclohexenone
B'-hydroxy-alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Cyclic alcohol
Alpha,beta-unsaturated ketone
Enone
Tertiary alcohol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	6.08	ALOGPS
logP	5.86	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.46	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	206.28 m³·mol⁻¹	ChemAxon
Polarizability	79.31 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

163057409

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (3'S,5'R,6S,6'R)-19'-(Acetyloxy)-4,5,6',7'-tetradehydro-5,5',6,6',7,8-hexahydro-3',5',6-trihydroxy-3,8-dioxo-beta,beta-carotene (NP0065823)

MOL for NP0065823 ((3'S,5'R,6S,6'R)-19'-(Acetyloxy)-4,5,6',7'-tetradehydro-5,5',6,6',7,8-hexahydro-3',5',6-trihydroxy-3,8-dioxo-beta,beta-carotene)

3D MOL for NP0065823 ((3'S,5'R,6S,6'R)-19'-(Acetyloxy)-4,5,6',7'-tetradehydro-5,5',6,6',7,8-hexahydro-3',5',6-trihydroxy-3,8-dioxo-beta,beta-carotene)

3D SDF for NP0065823 ((3'S,5'R,6S,6'R)-19'-(Acetyloxy)-4,5,6',7'-tetradehydro-5,5',6,6',7,8-hexahydro-3',5',6-trihydroxy-3,8-dioxo-beta,beta-carotene)

3D-SDF for NP0065823 ((3'S,5'R,6S,6'R)-19'-(Acetyloxy)-4,5,6',7'-tetradehydro-5,5',6,6',7,8-hexahydro-3',5',6-trihydroxy-3,8-dioxo-beta,beta-carotene)

PDB for NP0065823 ((3'S,5'R,6S,6'R)-19'-(Acetyloxy)-4,5,6',7'-tetradehydro-5,5',6,6',7,8-hexahydro-3',5',6-trihydroxy-3,8-dioxo-beta,beta-carotene)

3D PDB for NP0065823 ((3'S,5'R,6S,6'R)-19'-(Acetyloxy)-4,5,6',7'-tetradehydro-5,5',6,6',7,8-hexahydro-3',5',6-trihydroxy-3,8-dioxo-beta,beta-carotene)

SMILES for NP0065823 ((3'S,5'R,6S,6'R)-19'-(Acetyloxy)-4,5,6',7'-tetradehydro-5,5',6,6',7,8-hexahydro-3',5',6-trihydroxy-3,8-dioxo-beta,beta-carotene)

INCHI for NP0065823 ((3'S,5'R,6S,6'R)-19'-(Acetyloxy)-4,5,6',7'-tetradehydro-5,5',6,6',7,8-hexahydro-3',5',6-trihydroxy-3,8-dioxo-beta,beta-carotene)

Structure for NP0065823 ((3'S,5'R,6S,6'R)-19'-(Acetyloxy)-4,5,6',7'-tetradehydro-5,5',6,6',7,8-hexahydro-3',5',6-trihydroxy-3,8-dioxo-beta,beta-carotene)

3D Structure for NP0065823 ((3'S,5'R,6S,6'R)-19'-(Acetyloxy)-4,5,6',7'-tetradehydro-5,5',6,6',7,8-hexahydro-3',5',6-trihydroxy-3,8-dioxo-beta,beta-carotene)