NP-MRD: Showing NP-Card for [(2s,6r,10r)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxysulfonic acid (NP0209786)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 07:20:21 UTC

Updated at

2022-09-05 07:20:21 UTC

NP-MRD ID

NP0209786

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2s,6r,10r)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxysulfonic acid

Description

{[(2S,6R,10R)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxy}sulfonic acid belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. [(2s,6r,10r)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxysulfonic acid is found in Aplidium turbinatum. Based on a literature review very few articles have been published on {[(2S,6R,10R)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxy}sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052209202D          

 29 28  0  0  1  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1408    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5546    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    2.2243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1724    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    1.3993    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  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  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END

     RDKit          3D

 69 68  0  0  0  0  0  0  0  0999 V2000
   -5.2430    3.1361   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0061    2.3918    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4131    2.2197    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4960    0.9629    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040    1.0198    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -0.4248    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.2979    0.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2162    0.5688    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -0.0290    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -0.0806    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -0.9189   -0.3883 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8309   -2.3946   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -0.9352   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -1.5750    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173   -0.9066    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5453   -0.5903    0.3532 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6994   -0.5914    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    0.7985   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    1.2434    0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9446    1.6244   -0.9927 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.5743    0.8142   -2.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2798    0.9479   -0.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    3.1822   -1.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -0.4341   -1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -1.6940   -1.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937   -2.7862   -1.3554 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.3704   -2.3737   -1.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -3.4950   -0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -4.0637   -2.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092    3.5687    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8410    4.0043   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971    2.5461   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0091    2.9221    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1861    1.8417   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8210    3.2208    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9576    1.4872    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7914    0.2820    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178    0.5709    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042    1.5682    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499    1.5626    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205   -0.4541    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231   -1.1729    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -1.4000    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323    0.8482   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478    1.5702    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    0.6518    2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -1.0058    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -0.6539    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    0.9147    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921   -0.6030   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -3.0734   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773   -2.6660   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -2.5799    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -1.4062   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    0.1738   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -2.4262   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372   -2.2595    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.1772    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266   -1.3248    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   -1.3177   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5875   -0.9993    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4239   -1.4288    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    0.3248    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    1.4318    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817    0.7748   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    3.6136   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431    0.2303   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952    0.1030   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0578   -4.9363   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 23  1  0
 20 21  2  0
 20 22  2  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 29  1  0
 26 27  2  0
 26 28  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  1
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  6
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  6
 17 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 29 69  1  0
M  END


  Mrv1652309052209202D          

 29 28  0  0  1  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1408    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5546    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    2.2243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1724    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    1.3993    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  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  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209786

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC[C@H](CCC[C@H](C)CCC[C@H](C)COS(O)(=O)=O)COS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H40O8S2/c1-16(2)8-5-12-19(15-27-29(23,24)25)13-7-10-17(3)9-6-11-18(4)14-26-28(20,21)22/h16-19H,5-15H2,1-4H3,(H,20,21,22)(H,23,24,25)/t17-,18+,19-/m1/s1

> <INCHI_KEY>
WOCUWJQHAIJZGY-CEXWTWQISA-N

> <FORMULA>
C19H40O8S2

> <MOLECULAR_WEIGHT>
460.64

> <EXACT_MASS>
460.216460596

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.56526516270308

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,6R,10R)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxy}sulfonic acid

> <JCHEM_LOGP>
5.672854025666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.8226080230152428

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4679640547578732

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
112.69859999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,6R,10R)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860   6.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.529   6.462   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.864   6.462   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      32.532   8.002   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0      33.865   8.772   0.000  0.00  0.00           S+0
HETATM   21  O   UNK     0      35.199   9.542   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      34.635   7.438   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      33.095  10.106   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      19.195   6.462   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.528   5.692   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      20.528   4.152   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0      18.988   4.152   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      22.068   4.152   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      20.528   2.612   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24    7   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Value	Source
{[(2S,6R,10R)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxy}sulfonate	Generator
{[(2S,6R,10R)-2,6,14-trimethyl-10-[(sulphooxy)methyl]pentadecyl]oxy}sulphonate	Generator
{[(2S,6R,10R)-2,6,14-trimethyl-10-[(sulphooxy)methyl]pentadecyl]oxy}sulphonic acid	Generator

Chemical Formula

C₁₉H₄₀O₈S₂

Average Mass

460.6400 Da

Monoisotopic Mass

460.21646 Da

IUPAC Name

{[(2S,6R,10R)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxy}sulfonic acid

Traditional Name

[(2S,6R,10R)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@H](CCC[C@H](C)CCC[C@H](C)COS(O)(=O)=O)COS(O)(=O)=O

InChI Identifier

InChI=1S/C19H40O8S2/c1-16(2)8-5-12-19(15-27-29(23,24)25)13-7-10-17(3)9-6-11-18(4)14-26-28(20,21)22/h16-19H,5-15H2,1-4H3,(H,20,21,22)(H,23,24,25)/t17-,18+,19-/m1/s1

InChI Key

WOCUWJQHAIJZGY-CEXWTWQISA-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
Aplidium turbinatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	5.67	ChemAxon
pKa (Strongest Acidic)	-1.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	112.7 m³·mol⁻¹	ChemAxon
Polarizability	50.57 Å³	ChemAxon
Number of Rings	0	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

163106445

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2s,6r,10r)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxysulfonic acid (NP0209786)

MOL for NP0209786 ([(2s,6r,10r)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxysulfonic acid)

3D MOL for NP0209786 ([(2s,6r,10r)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxysulfonic acid)

3D SDF for NP0209786 ([(2s,6r,10r)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxysulfonic acid)

3D-SDF for NP0209786 ([(2s,6r,10r)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxysulfonic acid)

PDB for NP0209786 ([(2s,6r,10r)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxysulfonic acid)

3D PDB for NP0209786 ([(2s,6r,10r)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxysulfonic acid)

SMILES for NP0209786 ([(2s,6r,10r)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxysulfonic acid)

INCHI for NP0209786 ([(2s,6r,10r)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxysulfonic acid)

Structure for NP0209786 ([(2s,6r,10r)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxysulfonic acid)

3D Structure for NP0209786 ([(2s,6r,10r)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxysulfonic acid)