NP-MRD: Showing NP-Card for 2,6-dimethyl-5-{3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-en-1-yl)cyclohex-1-en-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl}hept-2-ene-1,6-diol (NP0322450)

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Record Information

Version

2.0

Created at

2022-09-12 01:13:10 UTC

Updated at

2022-09-12 01:13:10 UTC

NP-MRD ID

NP0322450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,6-dimethyl-5-{3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-en-1-yl)cyclohex-1-en-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl}hept-2-ene-1,6-diol

Description

2,6-Dimethyl-5-{3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-en-1-yl)cyclohex-1-en-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl}hept-2-ene-1,6-diol 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. 2,6-Dimethyl-5-{3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-en-1-yl)cyclohex-1-en-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl}hept-2-ene-1,6-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171508322D          

 52 52  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  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
    0.0000   -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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    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   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006   15.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8756   13.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    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
    2.1434   -0.4125    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  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  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 26  1  4  0  0  0
 28 29  2  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 33 31  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 16 46  1  0  0  0  0
 12 47  1  0  0  0  0
  9 48  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  8 51  1  0  0  0  0
  2 52  1  0  0  0  0
M  END

     RDKit          3D

124124  0  0  0  0  0  0  0  0999 V2000
  -15.4661    1.7312    2.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7784    0.3398    3.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2417    0.0897    3.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9506   -0.6684    2.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5280   -0.4669    2.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1044   -1.5803    1.6131 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.9828   -1.6127    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7753   -0.3639   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3257   -0.0777   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0641    0.8120   -1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3500   -0.5844    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9386   -0.1921   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8073    0.0434   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0813    0.9950   -1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1087    1.9807   -1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678    1.1832   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5639    0.7337   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287    0.9506   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032    1.7030   -2.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007    2.3353   -3.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    1.8454   -2.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    1.3726   -1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    1.4175   -2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    1.0423   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    0.8148   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0399    0.9958   -2.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    0.8174   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    0.4623    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733    0.5286    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183    0.0556    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9741    0.1498    2.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907   -1.0171    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6893   -1.4459    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9097   -0.9425    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1245   -1.5716    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0383   -2.8452   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2476   -0.7956    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3473   -0.1498    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7748   -0.4352    0.4700 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2768    0.4060   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6969    0.3873   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5237    1.4383   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9879    1.3364   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9913    2.7916   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5553    3.3467    0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2809   -1.7957    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8550   -2.5971    1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1297   -2.6643   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7206   -1.6753    0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6975   -1.5336    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2528   -2.9312    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8582   -1.2414    2.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3822    2.3879    2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0561    1.9276    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.8020    0.2988    2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5335    0.7910    4.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4161   -0.9796    3.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3264    0.3316   -2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5979   -0.8580    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9562   -0.5488    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4768    2.9191   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7975    2.2320   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4755    1.5541   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7530    2.0742   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485    0.0055   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    0.3933   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330    2.6723   -4.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1210    3.2318   -3.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3634    1.5792   -4.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061    2.4051   -3.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512    0.9261   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    1.8357   -3.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2146    0.1973    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7410   -2.3590   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9926   -0.0142    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2653   -3.5015   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0226   -3.3909   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956   -2.6499   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0702   -1.9432    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1577    0.9734    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2304    0.1281    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8492    1.3874   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171508322D          

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 48 50  1  0  0  0  0
  8 51  1  0  0  0  0
  2 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1CCC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(CC=C(C)CO)C(C)(C)O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C50H72O2/c1-38(2)27-32-46-35-31-45(9)48(49(46,10)11)36-30-43(7)26-17-22-40(4)20-15-14-19-39(3)21-16-23-41(5)24-18-25-42(6)28-33-47(50(12,13)52)34-29-44(8)37-51/h14-30,33,36,46-47,51-52H,31-32,34-35,37H2,1-13H3

> <INCHI_KEY>
YMLLDNCZCPDJIV-UHFFFAOYSA-N

> <FORMULA>
C50H72O2

> <MOLECULAR_WEIGHT>
705.124

> <EXACT_MASS>
704.553231558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
92.5844612524356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethyl-5-{3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-en-1-yl)cyclohex-1-en-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl}hept-2-ene-1,6-diol

> <ALOGPS_LOGP>
9.54

> <JCHEM_LOGP>
11.902011585333335

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.399507027440787

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.64401101183145

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8744556261973989

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
246.00970000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-5-{3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-en-1-yl)cyclohex-1-en-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl}hept-2-ene-1,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336  16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336  17.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669  18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669  20.020   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336  20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.003  20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003  22.330   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.337  23.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.337  24.640   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.003  25.410   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.670  25.410   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.670  26.950   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.004  27.720   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.004  29.260   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.338  30.030   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -17.338  31.570   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -16.004  32.340   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -18.672  32.340   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -20.005  31.570   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -17.338  26.950   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.672  26.180   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -18.108  28.284   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -16.568  25.616   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   51                                                  
CONECT    9    8   10   48                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   47                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   46                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   35   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46   16                                                            
CONECT   47   12                                                            
CONECT   48    9    5   49   50                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51    8                                                            
CONECT   52    2                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₇₂O₂

Average Mass

705.1240 Da

Monoisotopic Mass

704.55323 Da

IUPAC Name

2,6-dimethyl-5-{3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-en-1-yl)cyclohex-1-en-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl}hept-2-ene-1,6-diol

Traditional Name

2,6-dimethyl-5-{3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-en-1-yl)cyclohex-1-en-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl}hept-2-ene-1,6-diol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1CCC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(CC=C(C)CO)C(C)(C)O)C1(C)C

InChI Identifier

InChI=1S/C50H72O2/c1-38(2)27-32-46-35-31-45(9)48(49(46,10)11)36-30-43(7)26-17-22-40(4)20-15-14-19-39(3)21-16-23-41(5)24-18-25-42(6)28-33-47(50(12,13)52)34-29-44(8)37-51/h14-30,33,36,46-47,51-52H,31-32,34-35,37H2,1-13H3

InChI Key

YMLLDNCZCPDJIV-UHFFFAOYSA-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

Not Available

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
Fatty acyl
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	9.54	ALOGPS
logP	11.9	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	246.01 m³·mol⁻¹	ChemAxon
Polarizability	92.58 Å³	ChemAxon
Number of Rings	1	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,6-dimethyl-5-{3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-en-1-yl)cyclohex-1-en-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl}hept-2-ene-1,6-diol (NP0322450)

MOL for NP0322450 (2,6-dimethyl-5-{3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-en-1-yl)cyclohex-1-en-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl}hept-2-ene-1,6-diol)

3D MOL for NP0322450 (2,6-dimethyl-5-{3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-en-1-yl)cyclohex-1-en-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl}hept-2-ene-1,6-diol)

3D SDF for NP0322450 (2,6-dimethyl-5-{3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-en-1-yl)cyclohex-1-en-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl}hept-2-ene-1,6-diol)

3D-SDF for NP0322450 (2,6-dimethyl-5-{3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-en-1-yl)cyclohex-1-en-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl}hept-2-ene-1,6-diol)

PDB for NP0322450 (2,6-dimethyl-5-{3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-en-1-yl)cyclohex-1-en-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl}hept-2-ene-1,6-diol)

3D PDB for NP0322450 (2,6-dimethyl-5-{3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-en-1-yl)cyclohex-1-en-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl}hept-2-ene-1,6-diol)

SMILES for NP0322450 (2,6-dimethyl-5-{3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-en-1-yl)cyclohex-1-en-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl}hept-2-ene-1,6-diol)

INCHI for NP0322450 (2,6-dimethyl-5-{3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-en-1-yl)cyclohex-1-en-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl}hept-2-ene-1,6-diol)

Structure for NP0322450 (2,6-dimethyl-5-{3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-en-1-yl)cyclohex-1-en-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl}hept-2-ene-1,6-diol)

3D Structure for NP0322450 (2,6-dimethyl-5-{3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-en-1-yl)cyclohex-1-en-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl}hept-2-ene-1,6-diol)