NP-MRD: Showing NP-Card for 3,7,11,15-Tetramethylhexadeca-1,19-diyl sulfate (NP0080391)

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Record Information

Version

2.0

Created at

2022-04-29 01:24:52 UTC

Updated at

2022-04-29 01:24:52 UTC

NP-MRD ID

NP0080391

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,7,11,15-Tetramethylhexadeca-1,19-diyl sulfate

Description

{[(4S,8R,12R)-4,8,16-trimethyl-12-(sulfooxy)heptadecyl]oxy}sulfonic acid belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). 3,7,11,15-Tetramethylhexadeca-1,19-diyl sulfate is found in Aplidium turbinatum and Sidnyum turbinatum. Based on a literature review very few articles have been published on {[(4S,8R,12R)-4,8,16-trimethyl-12-(sulfooxy)heptadecyl]oxy}sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203242D          

 30 29  0  0  1  0            999 V2000
    0.6632   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5211   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -1.6204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3789   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2368   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -2.0329    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END

     RDKit          3D

 72 71  0  0  0  0  0  0  0  0999 V2000
    7.4443    1.6198    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    0.3691    0.0182 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7837   -0.8258    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787    0.1476    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    1.3510   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464    1.5553    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    0.6175   -0.1095 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3576   -0.6977    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -1.6521    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -1.1539    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -0.9419    2.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0802   -2.2414    2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -0.3846    2.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -1.0843    2.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -1.4995    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0503   -0.5320   -0.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9720    0.2912   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645    0.3123    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186    1.2679   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3870    0.6588   -1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5550   -0.1041   -2.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975   -0.7932   -3.8378 S   0  0  2  0  0  6  0  0  0  0  0  0
   -6.9662   -2.0902   -3.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391   -1.0335   -4.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4092    0.2916   -4.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    0.5915   -1.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    1.3723   -2.1428 S   0  0  1  0  0  6  0  0  0  0  0  0
   -0.2071    0.5429   -2.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731    2.2688   -1.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    2.4644   -3.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479    1.7844    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272    2.4766    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388    1.5328    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    0.4805   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -1.2794   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987   -1.6080    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6170   -0.5540    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203   -0.7757   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932   -0.0795    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155    1.5053   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701    2.2387    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824    1.7823    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995    2.6195   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    1.1050    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195   -1.2176    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -0.4970    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -1.7232   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -2.6353    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -1.8838    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -0.1693    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266   -0.2250    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022   -2.4121    2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -2.0153    3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931   -3.0940    2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    0.7077    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618   -0.2053    3.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -2.0536    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -0.5160    2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -2.3296    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018   -2.0949    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930   -1.1832   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   -0.4176   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    0.9602   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    0.9393   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9486   -0.3890    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430    0.9047    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019    2.0263   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146    1.9507   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9377    1.0688   -4.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481    3.0978   -2.9267 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
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 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 21  1  0
 22 21  1  1
 22 25  1  0
 22 23  2  0
 22 24  2  0
  7 26  1  0
 27 26  1  1
 27 30  1  0
 27 28  2  0
 27 29  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  1
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  6
 17 62  1  0
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 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 25 71  1  0
 30 72  1  0
M  END


  Mrv1652304292203242D          

 30 29  0  0  1  0            999 V2000
    0.6632   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5211   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -1.6204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3789   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2368   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -2.0329    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 19 20  1  6  0  0  0
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 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0080391

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H42O8S2/c1-17(2)9-5-14-20(28-30(24,25)26)15-7-12-18(3)10-6-11-19(4)13-8-16-27-29(21,22)23/h17-20H,5-16H2,1-4H3,(H,21,22,23)(H,24,25,26)/t18-,19+,20-/m1/s1

> <INCHI_KEY>
UAZKWAOAEPJMBR-HSALFYBXSA-N

> <FORMULA>
C20H42O8S2

> <MOLECULAR_WEIGHT>
474.67

> <EXACT_MASS>
474.23211066

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.97501296874093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(6R,10R,14S)-2,10,14-trimethyl-17-(sulfooxy)heptadecan-6-yl]oxy}sulfonic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
6.169024889

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.8500163116218822

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.521311261538532

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
117.24679999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(6R,10R,14S)-2,10,14-trimethyl-17-(sulfooxy)heptadecan-6-yl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       1.238  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.572  -6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.905  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.239  -6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.573  -5.335   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.573  -3.795   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       7.906  -3.025   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0       8.676  -4.358   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.136  -1.691   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.240  -2.255   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.906  -6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.907  -3.795   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.242  -3.795   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.243  -6.105   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      22.577  -5.335   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      23.910  -6.105   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0      25.244  -6.875   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      24.680  -4.771   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      23.140  -7.438   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.096  -6.105   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.238  -3.795   0.000  0.00  0.00           C+0
CONECT    1    2   29   30                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   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   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

View in JSmol

Synonyms

Value	Source
{[(4S,8R,12R)-4,8,16-trimethyl-12-(sulfooxy)heptadecyl]oxy}sulfonate	Generator
{[(4S,8R,12R)-4,8,16-trimethyl-12-(sulphooxy)heptadecyl]oxy}sulphonate	Generator
{[(4S,8R,12R)-4,8,16-trimethyl-12-(sulphooxy)heptadecyl]oxy}sulphonic acid	Generator

Chemical Formula

C₂₀H₄₂O₈S₂

Average Mass

474.6700 Da

Monoisotopic Mass

474.23211 Da

IUPAC Name

{[(6R,10R,14S)-2,10,14-trimethyl-17-(sulfooxy)heptadecan-6-yl]oxy}sulfonic acid

Traditional Name

[(6R,10R,14S)-2,10,14-trimethyl-17-(sulfooxy)heptadecan-6-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@H](CCC[C@H](C)CCC[C@H](C)CCCOS(O)(=O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C20H42O8S2/c1-17(2)9-5-14-20(28-30(24,25)26)15-7-12-18(3)10-6-11-19(4)13-8-16-27-29(21,22)23/h17-20H,5-16H2,1-4H3,(H,21,22,23)(H,24,25,26)/t18-,19+,20-/m1/s1

InChI Key

UAZKWAOAEPJMBR-HSALFYBXSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Sidnyum turbinatum	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
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	0.65	ALOGPS
logP	6.17	ChemAxon
logS	-5.2	ALOGPS
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	19	ChemAxon
Refractivity	117.25 m³·mol⁻¹	ChemAxon
Polarizability	52.98 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

163106130

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3,7,11,15-Tetramethylhexadeca-1,19-diyl sulfate (NP0080391)

MOL for NP0080391 (3,7,11,15-Tetramethylhexadeca-1,19-diyl sulfate)

3D MOL for NP0080391 (3,7,11,15-Tetramethylhexadeca-1,19-diyl sulfate)

3D SDF for NP0080391 (3,7,11,15-Tetramethylhexadeca-1,19-diyl sulfate)

3D-SDF for NP0080391 (3,7,11,15-Tetramethylhexadeca-1,19-diyl sulfate)

PDB for NP0080391 (3,7,11,15-Tetramethylhexadeca-1,19-diyl sulfate)

3D PDB for NP0080391 (3,7,11,15-Tetramethylhexadeca-1,19-diyl sulfate)

SMILES for NP0080391 (3,7,11,15-Tetramethylhexadeca-1,19-diyl sulfate)

INCHI for NP0080391 (3,7,11,15-Tetramethylhexadeca-1,19-diyl sulfate)

Structure for NP0080391 (3,7,11,15-Tetramethylhexadeca-1,19-diyl sulfate)

3D Structure for NP0080391 (3,7,11,15-Tetramethylhexadeca-1,19-diyl sulfate)