NP-MRD: Showing NP-Card for [(1s,2r,3r,6r)-6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r,5s,6r)-4-hydroxy-2,2,6-trimethyl-5-(sulfooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulfonic acid (NP0325346)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 06:02:10 UTC

Updated at

2022-09-12 06:02:11 UTC

NP-MRD ID

NP0325346

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,2r,3r,6r)-6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r,5s,6r)-4-hydroxy-2,2,6-trimethyl-5-(sulfooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulfonic acid

Description

[(1S,2R,3R,6R)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R,5S,6R)-4-hydroxy-2,2,6-trimethyl-5-(sulfooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulfonic acid 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,2r,3r,6r)-6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r,5s,6r)-4-hydroxy-2,2,6-trimethyl-5-(sulfooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulfonic acid is found in Ophiocomina nigra. Based on a literature review very few articles have been published on [(1S,2R,3R,6R)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R,5S,6R)-4-hydroxy-2,2,6-trimethyl-5-(sulfooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122208022D          

 52 53  0  0  1  0            999 V2000
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -15.2625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599  -15.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849  -14.5480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    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
    5.7158  -12.3750    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
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1044  -11.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298  -11.0409    0.0000 C   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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 25  2  0  0  0  0
 25 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
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 37  1  6  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  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 38 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

112113  0  0  0  0  0  0  0  0999 V2000
   -2.5908   -4.3111    2.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663   -2.8150    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998   -2.6132    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -2.9918    1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -2.2919    1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -2.4146    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551   -1.6775    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587   -0.7160    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402   -1.6446    1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585   -1.0011    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697   -0.7489    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751   -0.1027    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131    0.2421   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6787    0.2017    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2887    0.7621   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6587    1.1587   -1.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6494    1.0701    0.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9773   -0.4037    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9564    1.7506   -0.2826 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8982    3.0680    0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3062    3.6876    0.7245 S   0  0  0  0  0  6  0  0  0  0  0  0
   14.8547    2.7444    1.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0310    5.0052    1.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4714    3.8996   -0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1285    1.6347   -1.7961 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4403    1.9745   -2.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    2.4846   -2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7463    2.3572   -1.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1258    3.6032   -1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8666    1.9153   -3.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -3.0906    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8744   -2.0875    0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538   -2.2909    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2042   -1.3921    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7626   -0.1556    1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5203   -1.4889    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4740   -0.6765    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8198   -0.8405   -0.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0497    0.5866   -0.7241 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3124    0.7220   -2.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4441    1.0548   -0.8149 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.7022    1.8796    0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1101    3.4254   -0.1274 S   0  0  0  0  0  6  0  0  0  0  0  0
  -12.0797    4.0137   -1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2597    4.3175    1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5881    3.4195   -0.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3945   -0.1308   -0.6754 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.6961    0.3501   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1244   -0.6537    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8109   -1.3584    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3244   -1.4936    2.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1218   -2.8259    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -4.7390    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865   -4.6784    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827   -3.7323    2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -1.5779    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -3.7235    2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -1.6020    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -3.0276    2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -1.1776   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -0.2018    0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906    0.1429    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736   -2.0881    2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -0.6574    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718   -1.0298    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8604    0.7560   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438    0.8601   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643   -0.7247   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2916   -0.0153    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    0.9373   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0410    0.3141   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314    1.4802    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1384   -1.0248   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8383   -0.6553   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2415   -0.5662    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8108    1.2400    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1236    4.5998   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9558    0.5759   -2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9791    1.1611   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1588    2.1047   -3.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4330    3.5470   -2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7394    4.1820   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683    3.4216   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7290    4.2795   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8862    0.8050   -3.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3240    2.3311   -4.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    2.3513   -3.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038   -3.9749    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940   -1.1663    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5643   -3.2062   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3112    0.5313    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0267   -0.4268    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6117    0.3374    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6442   -2.2961   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3817    0.1087    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6203   -1.4615   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4600    1.2445    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0035    1.0803   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4087    1.3686   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9594   -0.2737   -2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6579    1.6653   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5485    3.6453   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2191   -0.8602   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2283   -0.2529   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0512    0.2545    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9413   -1.3388    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5665   -2.5225    2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2467   -1.3435    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8253   -0.7715    2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4171   -3.3887    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1695   -3.1925   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8937   -2.7390   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 24  1  0
 21 22  2  0
 21 23  2  0
 19 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 16  1  0
 16 15  1  0
 15 14  2  0
 14 12  1  0
 12 13  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
  9  7  1  0
  7  8  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 46  1  0
 43 44  2  0
 43 45  2  0
 41 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 16 17  1  0
 50 38  1  0
 18 73  1  0
 18 74  1  0
 18 75  1  0
 17 72  1  1
 19 76  1  1
 24 77  1  0
 25 78  1  6
 26 79  1  0
 27 80  1  0
 27 81  1  0
 29 82  1  0
 29 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 30 87  1  0
 16 71  1  6
 15 70  1  0
 14 69  1  0
 13 66  1  0
 13 67  1  0
 13 68  1  0
 11 65  1  0
 10 64  1  0
  9 63  1  0
  8 60  1  0
  8 61  1  0
  8 62  1  0
  6 59  1  0
  5 58  1  0
  4 57  1  0
  3 56  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  0
 35 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
 37 95  1  0
 38 96  1  6
 39 97  1  1
 40 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  6
 46102  1  0
 47103  1  6
 48104  1  0
 49105  1  0
 49106  1  0
 51107  1  0
 51108  1  0
 51109  1  0
 52110  1  0
 52111  1  0
 52112  1  0
M  END


  Mrv1652309122208022D          

 52 53  0  0  1  0            999 V2000
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -15.2625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599  -15.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849  -14.5480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    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
    5.7158  -12.3750    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
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1044  -11.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298  -11.0409    0.0000 C   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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 25  2  0  0  0  0
 25 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
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 37  1  6  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  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 38 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325346

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O10S2/c1-27(17-13-19-29(3)21-23-33-31(5)37(49-51(43,44)45)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(50-52(46,47)48)36(42)26-40(34,9)10/h11-24,31-38,41-42H,25-26H2,1-10H3,(H,43,44,45)(H,46,47,48)/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t31-,32-,33-,34-,35-,36-,37+,38+/m1/s1

> <INCHI_KEY>
KMHJHLBHUCBJMZ-OSJBWBBJSA-N

> <FORMULA>
C40H60O10S2

> <MOLECULAR_WEIGHT>
765.03

> <EXACT_MASS>
764.36279048

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
85.56660160774818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,3R,6R)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R,5S,6R)-4-hydroxy-2,2,6-trimethyl-5-(sulfooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulfonic acid

> <JCHEM_LOGP>
4.90660222786124

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.9339725409126212

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5360325322405828

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1903622360292383

> <JCHEM_POLAR_SURFACE_AREA>
167.66

> <JCHEM_REFRACTIVITY>
216.33660000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,6R)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R,5S,6R)-4-hydroxy-2,2,6-trimethyl-5-(sulfooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000 -21.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.335 -27.720   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      -6.668 -28.490   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0      -8.002 -29.260   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.898 -29.824   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.438 -27.156   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.002 -26.180   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.058 -21.740   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.612 -21.740   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      20.005 -14.630   0.000  0.00  0.00           O+0
HETATM   43  S   UNK     0      18.672 -13.860   0.000  0.00  0.00           S+0
HETATM   44  O   UNK     0      17.338 -13.090   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      19.442 -12.526   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.902 -15.194   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      22.673 -16.170   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.728 -20.610   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.282 -20.610   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   10   23   24                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    2   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   50                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47   41   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   38   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

View in JSmol

Synonyms

Value	Source
[(1S,2R,3R,6R)-6-Hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R,5S,6R)-4-hydroxy-2,2,6-trimethyl-5-(sulfooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulfonate	Generator
[(1S,2R,3R,6R)-6-Hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R,5S,6R)-4-hydroxy-2,2,6-trimethyl-5-(sulphooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulphonate	Generator
[(1S,2R,3R,6R)-6-Hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R,5S,6R)-4-hydroxy-2,2,6-trimethyl-5-(sulphooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulphonic acid	Generator

Chemical Formula

C₄₀H₆₀O₁₀S₂

Average Mass

765.0300 Da

Monoisotopic Mass

764.36279 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H60O10S2/c1-27(17-13-19-29(3)21-23-33-31(5)37(49-51(43,44)45)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(50-52(46,47)48)36(42)26-40(34,9)10/h11-24,31-38,41-42H,25-26H2,1-10H3,(H,43,44,45)(H,46,47,48)/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t31-,32-,33-,34-,35-,36-,37+,38+/m1/s1

InChI Key

KMHJHLBHUCBJMZ-OSJBWBBJSA-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
Ophiocomina nigra	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
Cyclohexanol
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	4.91	ChemAxon
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	167.66 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	216.34 m³·mol⁻¹	ChemAxon
Polarizability	85.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21669900

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,2r,3r,6r)-6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r,5s,6r)-4-hydroxy-2,2,6-trimethyl-5-(sulfooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulfonic acid (NP0325346)

MOL for NP0325346 ([(1s,2r,3r,6r)-6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r,5s,6r)-4-hydroxy-2,2,6-trimethyl-5-(sulfooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulfonic acid)

3D MOL for NP0325346 ([(1s,2r,3r,6r)-6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r,5s,6r)-4-hydroxy-2,2,6-trimethyl-5-(sulfooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulfonic acid)

3D SDF for NP0325346 ([(1s,2r,3r,6r)-6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r,5s,6r)-4-hydroxy-2,2,6-trimethyl-5-(sulfooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulfonic acid)

3D-SDF for NP0325346 ([(1s,2r,3r,6r)-6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r,5s,6r)-4-hydroxy-2,2,6-trimethyl-5-(sulfooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulfonic acid)

PDB for NP0325346 ([(1s,2r,3r,6r)-6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r,5s,6r)-4-hydroxy-2,2,6-trimethyl-5-(sulfooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulfonic acid)

3D PDB for NP0325346 ([(1s,2r,3r,6r)-6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r,5s,6r)-4-hydroxy-2,2,6-trimethyl-5-(sulfooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulfonic acid)

SMILES for NP0325346 ([(1s,2r,3r,6r)-6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r,5s,6r)-4-hydroxy-2,2,6-trimethyl-5-(sulfooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulfonic acid)

INCHI for NP0325346 ([(1s,2r,3r,6r)-6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r,5s,6r)-4-hydroxy-2,2,6-trimethyl-5-(sulfooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulfonic acid)

Structure for NP0325346 ([(1s,2r,3r,6r)-6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r,5s,6r)-4-hydroxy-2,2,6-trimethyl-5-(sulfooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulfonic acid)

3D Structure for NP0325346 ([(1s,2r,3r,6r)-6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r,5s,6r)-4-hydroxy-2,2,6-trimethyl-5-(sulfooxy)cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexyl]oxidanesulfonic acid)