NP-MRD: Showing NP-Card for (1s,3s)-3-hydroxy-4-[(3z,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate (NP0202240)

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Record Information

Version

2.0

Created at

2022-09-04 21:25:35 UTC

Updated at

2022-09-04 21:25:35 UTC

NP-MRD ID

NP0202240

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3s)-3-hydroxy-4-[(3z,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

Description

(1S,3S)-3-hydroxy-4-[(3Z,5E,7E,9E,11E,13E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]Heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl 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. (1s,3s)-3-hydroxy-4-[(3z,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate is found in Ellisolandia elongata. Based on a literature review very few articles have been published on (1S,3S)-3-hydroxy-4-[(3Z,5E,7E,9E,11E,13E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]Heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042223252D          

 48 50  0  0  1  0            999 V2000
  -15.1987   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3737   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9612   -7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9612   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1362   -5.8263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7237   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8987   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0419   -4.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1234   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4862   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6612   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8362   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4237   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8362   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5987   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1862   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3612   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9487   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3612   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7112   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0638    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8987   -6.5408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1234   -6.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0419   -7.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7237   -6.5408    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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  1  0  0  0
 45 48  1  0  0  0  0
  5 48  1  0  0  0  0
M  END

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
   14.4193   -2.9905   -3.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525   -2.3657   -2.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3780   -2.5257   -1.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3263   -1.6107   -2.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3037   -1.0032   -2.2160 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3108    0.5075   -2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5164    1.0093   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3218    0.8032    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2335    2.4808   -1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2528    0.2893   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.2701    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5696    1.2201    2.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    1.0710    2.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032    1.1364    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    0.9438    1.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    0.9853    1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.2535   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    0.7706    1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    0.7843    1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512    0.5650    2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    0.5758    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223    0.3517    2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968    0.1019    3.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381    0.3551    1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8675    0.1483    2.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1153    0.1865    1.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2932   -0.0218    2.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2297   -0.2892    3.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5491    0.0051    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6097   -0.2056    2.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5978    0.2729    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9944    0.1573   -0.5011 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9852    1.0630    0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5458    1.2293   -1.2329 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7403    2.4995   -1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.8840   -0.6278   -3.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4571   -2.2837   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9133   -1.0314   -1.5403 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7572   -2.0381   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6749   -1.0174   -2.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6869   -2.3488   -4.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4725   -1.2452   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7511    0.7833   -3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3595    1.7679    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3689    0.4959   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8127    0.0750    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4427    0.5750    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307    0.9694    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    0.3717    3.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5302   -0.7876    3.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042223252D          

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  1  2  1  0  0  0  0
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 10 45  1  0  0  0  0
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  5 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0202240

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1CC(C)(C)C(=C=C\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@@](C)(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19-,32-21+/t23?,34-,35-,40-,41+,42-/m0/s1

> <INCHI_KEY>
SJWWTRQNNRNTPU-BEJXFJKXSA-N

> <FORMULA>
C42H58O6

> <MOLECULAR_WEIGHT>
658.92

> <EXACT_MASS>
658.423339588

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
78.33998605427199

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S)-3-hydroxy-4-[(3Z,5E,7E,9E,11E,13E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

> <JCHEM_LOGP>
6.827701596666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.128038099548267

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.033714319556875

> <JCHEM_PKA_STRONGEST_BASIC>
-2.737175756069491

> <JCHEM_POLAR_SURFACE_AREA>
96.36000000000001

> <JCHEM_REFRACTIVITY>
202.75920000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S)-3-hydroxy-4-[(3Z,5E,7E,9E,11E,13E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -28.371 -12.209   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -26.831 -12.209   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -26.061 -13.543   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0     -26.061 -10.876   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -24.521 -10.876   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -23.751  -9.542   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.211  -9.542   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -22.478  -8.025   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.764  -9.015   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -21.441 -10.876   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -19.901 -10.876   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -18.361 -10.876   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -17.591 -12.209   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -18.361 -13.543   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.051 -12.209   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -15.281 -10.876   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.741 -10.876   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.971  -9.542   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.741  -8.208   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.431  -9.542   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.661  -8.208   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.121  -8.208   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.351  -6.875   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.811  -6.875   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.041  -8.208   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.041  -5.541   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.501  -5.541   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.731  -4.207   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.191  -4.207   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.421  -5.541   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.421  -2.874   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.191  -1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.119  -2.874   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.889  -1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.445  -0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.889  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.119   1.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.223   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.556  -0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.890   0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.556  -1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.223  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.946  -3.670   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.500  -3.670   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -22.211 -12.209   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -20.764 -12.736   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -22.478 -13.726   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -23.751 -12.209   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   45                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36   42                                             
CONECT   35   34   36                                                       
CONECT   36   35   34   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   34   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   10   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45    5                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

View in JSmol

Synonyms

Value	Source
(1S,3S)-3-Hydroxy-4-[(3Z,5E,7E,9E,11E,13E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetic acid	Generator

Chemical Formula

C₄₂H₅₈O₆

Average Mass

658.9200 Da

Monoisotopic Mass

658.42334 Da

IUPAC Name

(1S,3S)-3-hydroxy-4-[(3Z,5E,7E,9E,11E,13E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1CC(C)(C)C(=C=C\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@@](C)(O)C1

InChI Identifier

InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19-,32-21+/t23?,34-,35-,40-,41+,42-/m0/s1

InChI Key

SJWWTRQNNRNTPU-BEJXFJKXSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Ellisolandia elongata	LOTUS Database	35616633

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
Oxepane
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Cyclic alcohol
Enone
Tertiary alcohol
Alpha,beta-unsaturated ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	6.83	ChemAxon
pKa (Strongest Acidic)	14.03	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	202.76 m³·mol⁻¹	ChemAxon
Polarizability	78.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162962340

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3s)-3-hydroxy-4-[(3z,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate (NP0202240)

MOL for NP0202240 ((1s,3s)-3-hydroxy-4-[(3z,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate)

3D MOL for NP0202240 ((1s,3s)-3-hydroxy-4-[(3z,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate)

3D SDF for NP0202240 ((1s,3s)-3-hydroxy-4-[(3z,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate)

3D-SDF for NP0202240 ((1s,3s)-3-hydroxy-4-[(3z,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate)

PDB for NP0202240 ((1s,3s)-3-hydroxy-4-[(3z,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate)

3D PDB for NP0202240 ((1s,3s)-3-hydroxy-4-[(3z,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate)

SMILES for NP0202240 ((1s,3s)-3-hydroxy-4-[(3z,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate)

INCHI for NP0202240 ((1s,3s)-3-hydroxy-4-[(3z,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate)

Structure for NP0202240 ((1s,3s)-3-hydroxy-4-[(3z,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate)

3D Structure for NP0202240 ((1s,3s)-3-hydroxy-4-[(3z,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate)