NP-MRD: Showing NP-Card for (3e,5e,7e,9e,11e,13e,15e)-1-[(1e,2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one (NP0319609)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 20:44:04 UTC

Updated at

2022-09-11 20:44:04 UTC

NP-MRD ID

NP0319609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e,5e,7e,9e,11e,13e,15e)-1-[(1e,2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

Description

Isofucoxanthinol 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. (3e,5e,7e,9e,11e,13e,15e)-1-[(1e,2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one is found in Fucus vesiculosus. (3e,5e,7e,9e,11e,13e,15e)-1-[(1e,2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one was first documented in 2011 (PMID: 21323331). Based on a literature review very few articles have been published on Isofucoxanthinol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112222442D          

 45 46  0  0  1  0            999 V2000
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    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
   -5.7158  -11.5500    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
   -6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6178  -12.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1481  -13.5627    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
   -7.8592  -12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5737  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5320  -10.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574  -10.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    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
   -3.5724   -7.8375    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
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -1.2375    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
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    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  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
    2.2534   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  1  0  0  0
M  END

     RDKit          3D

101102  0  0  0  0  0  0  0  0999 V2000
    7.6234    2.4712    1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7276    2.1049   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9964    2.1462   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973    1.1438   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5222    0.1163   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4797    0.3305    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9621    1.3765    1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7348    0.9474   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8808   -0.9213    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6808   -2.1746    0.6036 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8755   -2.9264    0.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3879   -2.0707   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2560   -1.1051   -1.1830 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2502   -0.9515   -2.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178   -1.6527   -0.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    1.7071   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505    1.6202   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    1.2215   -1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800    1.1153   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    1.4898    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    0.6877   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    0.6086   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    0.1932   -1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352    0.1543   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920   -0.2578   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180   -0.6935   -3.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013   -0.2526   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -0.6551   -1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4454   -0.5918   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5959   -0.9689   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4805   -1.4583   -2.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8961   -0.9253   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8395   -1.3413   -1.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0011   -0.4281    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0806   -0.2863    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3793   -0.6502    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6568   -2.0334    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7875    0.2998   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4834   -0.3610    1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0144   -0.7091    3.1978 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0451   -0.5316    4.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9591    0.3645    3.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7990    0.2625    2.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0486    1.5844    2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8784   -0.6098    3.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9382    1.5531    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4022    3.2793    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    2.8017    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4021    2.8337   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7653    1.7866    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1509    0.9255    2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5006    2.1857    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6044    0.6922    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5997    2.0648   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8260    0.5168   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307   -0.9546    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9213   -0.7992    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8950   -2.8486    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4004   -2.8871   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0371   -3.0751   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707   -1.7822   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4042   -0.3238   -3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1577   -1.9854   -3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2446   -0.5691   -3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7863   -2.3169   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    1.4507   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    1.8787    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142    0.9596   -2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    1.9028    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127    2.2747    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653    0.6019    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    0.4135   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    0.9119   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -0.1177   -2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    0.4801   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -0.5092   -3.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880   -0.0892   -3.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065   -1.7827   -3.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437    0.0979   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890   -1.0184   -2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4198   -0.2319    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0525   -0.6739   -3.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8513   -2.3686   -2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4878   -1.7740   -3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0561   -0.0983    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4056   -2.4850    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8049   -2.7640    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1925   -2.1566   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2153   -0.3196   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9606    0.8884   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6470    0.9581   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8019    0.6859    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3768   -0.9736    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6006   -1.7306    3.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8501   -0.2580    3.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7055    0.2491    4.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5059    1.3368    3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5892    1.8002    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2485    1.6392    3.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7811    2.3836    2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5634   -0.0484    4.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16  2  2  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  1
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  1
 13  5  1  0
 43 35  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
 18 68  1  0
 17 67  1  0
 16 66  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  7 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  1
 11 59  1  0
 12 60  1  0
 12 61  1  0
 14 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  0
 24 75  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 34 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  6
 41 95  1  0
 42 96  1  0
 42 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
 45101  1  0
M  END


  Mrv1652309112222442D          

 45 46  0  0  1  0            999 V2000
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    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
   -5.7158  -11.5500    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
   -6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6178  -12.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1481  -13.5627    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
   -7.8592  -12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5737  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5320  -10.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574  -10.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    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
   -3.5724   -7.8375    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
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -1.2375    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
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    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  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
    2.2534   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0319609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)\C=C1/C(C)(C)C[C@H](O)C[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36-38(7,8)25-33(42)27-40(36,10)45/h11-21,23,32-33,41-42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-23+/t22?,32-,33-,39+,40+/m0/s1

> <INCHI_KEY>
MMJDJIJUPVPKSW-NYHICDMRSA-N

> <FORMULA>
C40H56O5

> <MOLECULAR_WEIGHT>
616.883

> <EXACT_MASS>
616.412774903

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
75.3560543965122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E,7E,9E,11E,13E,15E)-1-[(1E,2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

> <JCHEM_LOGP>
6.026523123999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.39300352565186

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.827822301684122

> <JCHEM_PKA_STRONGEST_BASIC>
-2.742159903420161

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
196.72440000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7E,9E,11E,13E,15E)-1-[(1E,2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003 -22.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.487 -23.603   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.476 -25.317   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337 -24.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -16.004 -24.640   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -14.670 -22.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.060 -20.200   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -12.614 -20.200   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668 -14.630   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      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.527  -1.447   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.517   0.267   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.206  -0.054   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.483  -1.306   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    5   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    2   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   35   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₅

Average Mass

616.8830 Da

Monoisotopic Mass

616.41277 Da

IUPAC Name

(3E,5E,7E,9E,11E,13E,15E)-1-[(1E,2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)\C=C1/C(C)(C)C[C@H](O)C[C@@]1(C)O

InChI Identifier

InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36-38(7,8)25-33(42)27-40(36,10)45/h11-21,23,32-33,41-42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-23+/t22?,32-,33-,39+,40+/m0/s1

InChI Key

MMJDJIJUPVPKSW-NYHICDMRSA-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
Fucus vesiculosus	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
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Cyclic alcohol
Enone
Tertiary alcohol
Alpha,beta-unsaturated ketone
Secondary alcohol
Ketone
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
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	6.03	ChemAxon
pKa (Strongest Acidic)	13.83	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	196.72 m³·mol⁻¹	ChemAxon
Polarizability	75.36 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

24607919

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134749967

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yim MJ, Hosokawa M, Mizushina Y, Yoshida H, Saito Y, Miyashita K: Suppressive effects of Amarouciaxanthin A on 3T3-L1 adipocyte differentiation through down-regulation of PPARgamma and C/EBPalpha mRNA expression. J Agric Food Chem. 2011 Mar 9;59(5):1646-52. doi: 10.1021/jf103290f. Epub 2011 Feb 16. [PubMed:21323331 ]
LOTUS database [Link]

Showing NP-Card for (3e,5e,7e,9e,11e,13e,15e)-1-[(1e,2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one (NP0319609)

MOL for NP0319609 ((3e,5e,7e,9e,11e,13e,15e)-1-[(1e,2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)

3D MOL for NP0319609 ((3e,5e,7e,9e,11e,13e,15e)-1-[(1e,2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)

3D SDF for NP0319609 ((3e,5e,7e,9e,11e,13e,15e)-1-[(1e,2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)

3D-SDF for NP0319609 ((3e,5e,7e,9e,11e,13e,15e)-1-[(1e,2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)

PDB for NP0319609 ((3e,5e,7e,9e,11e,13e,15e)-1-[(1e,2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)

3D PDB for NP0319609 ((3e,5e,7e,9e,11e,13e,15e)-1-[(1e,2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)

SMILES for NP0319609 ((3e,5e,7e,9e,11e,13e,15e)-1-[(1e,2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)

INCHI for NP0319609 ((3e,5e,7e,9e,11e,13e,15e)-1-[(1e,2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)

Structure for NP0319609 ((3e,5e,7e,9e,11e,13e,15e)-1-[(1e,2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)

3D Structure for NP0319609 ((3e,5e,7e,9e,11e,13e,15e)-1-[(1e,2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)