NP-MRD: Showing NP-Card for {3-hydroxy-5-[(7r,9s,11e,13e)-7-{[(7r,9r,11e,13e)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid (NP0256982)

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Record Information

Version

1.0

Created at

2022-09-07 21:58:53 UTC

Updated at

2022-09-07 21:58:53 UTC

NP-MRD ID

NP0256982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{3-hydroxy-5-[(7r,9s,11e,13e)-7-{[(7r,9r,11e,13e)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid

Description

{3-Hydroxy-5-[(7R,9R,11E,13E)-7-{[(7R,9S,11E,13E)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. {3-hydroxy-5-[(7r,9s,11e,13e)-7-{[(7r,9r,11e,13e)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid is found in Pentapora fascialis. Based on a literature review very few articles have been published on {3-hydroxy-5-[(7R,9R,11E,13E)-7-{[(7R,9S,11E,13E)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223582D          

 66 67  0  0  1  0            999 V2000
   -5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1612  -10.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862   -9.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006  -10.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756   -8.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    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
    1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599  -11.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849  -10.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -7.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 21 27  2  0  0  0  0
 16 27  1  0  0  0  0
  9 28  1  6  0  0  0
 28 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 42 48  2  0  0  0  0
 37 48  1  0  0  0  0
 30 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 50 57  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  2  0  0  0  0
 58 61  1  0  0  0  0
  7 62  1  6  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  2  0  0  0  0
 63 66  1  0  0  0  0
M  END

     RDKit          3D

128129  0  0  0  0  0  0  0  0999 V2000
    1.0186    3.3186    7.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    2.0840    6.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    0.8655    7.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -0.2804    6.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332   -1.2732    6.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331   -2.2400    5.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   -2.1416    4.1310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5218   -1.0985    3.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    0.2906    3.3658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9461    0.8244    2.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    0.9138    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7136   -0.1586   -4.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9343   -2.5331    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316   -2.7901   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1476   -1.3469    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0256982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C=C\C[C@@H](C[C@@H](CCCCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1)SS[C@H](CCCCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1)C[C@@H](C\C=C\C=C\C)OS(O)(=O)=O)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H62O18S6/c1-3-5-7-15-21-37(57-63(45,46)47)31-41(23-17-11-9-13-19-33-25-35(43)29-39(27-33)59-65(51,52)53)61-62-42(32-38(58-64(48,49)50)22-16-8-6-4-2)24-18-12-10-14-20-34-26-36(44)30-40(28-34)60-66(54,55)56/h3-8,15-16,25-30,37-38,41-44H,9-14,17-24,31-32H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b5-3+,6-4+,15-7+,16-8+/t37-,38+,41-,42-/m1/s1

> <INCHI_KEY>
PYYRTLQGPPHIPM-KNMVGDLYSA-N

> <FORMULA>
C42H62O18S6

> <MOLECULAR_WEIGHT>
1047.3

> <EXACT_MASS>
1046.2260422

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
107.87277377120479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3-hydroxy-5-[(7R,9S,11E,13E)-7-{[(7R,9R,11E,13E)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid

> <JCHEM_LOGP>
10.510304706

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-1.8549691801738435

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.351036990525132

> <JCHEM_PKA_STRONGEST_BASIC>
-6.029637287914935

> <JCHEM_POLAR_SURFACE_AREA>
294.85999999999996

> <JCHEM_REFRACTIVITY>
260.4878

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{3-hydroxy-5-[(7R,9S,11E,13E)-7-{[(7R,9R,11E,13E)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.669 -15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669 -20.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -12.003 -22.330   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -14.670 -17.710   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0     -16.004 -18.480   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0     -17.338 -19.250   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -15.234 -19.814   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -16.774 -17.146   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   28  S   UNK     0       0.000 -18.480   0.000  0.00  0.00           S+0
HETATM   29  S   UNK     0       1.334 -17.710   0.000  0.00  0.00           S+0
HETATM   30  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.004 -18.480   0.000  0.00  0.00           O+0
HETATM   44  S   UNK     0      17.338 -17.710   0.000  0.00  0.00           S+0
HETATM   45  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      18.108 -19.044   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      16.568 -16.376   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.001 -22.330   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.334 -26.950   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.000 -27.720   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.335 -20.020   0.000  0.00  0.00           O+0
HETATM   58  S   UNK     0       6.668 -20.790   0.000  0.00  0.00           S+0
HETATM   59  O   UNK     0       5.898 -22.124   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       7.438 -19.456   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       8.002 -21.560   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   63  S   UNK     0      -1.334 -13.090   0.000  0.00  0.00           S+0
HETATM   64  O   UNK     0      -0.564 -14.424   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -2.104 -11.756   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   62                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   21   16                                                       
CONECT   28    9   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   49                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   48                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
CONECT   48   42   37                                                       
CONECT   49   30   50                                                       
CONECT   50   49   51   57                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   50   58                                                       
CONECT   58   57   59   60   61                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   58                                                            
CONECT   62    7   63                                                       
CONECT   63   62   64   65   66                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   63                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  134    0
END

View in JSmol

Synonyms

Value	Source
{3-hydroxy-5-[(7R,9R,11E,13E)-7-{[(7R,9S,11E,13E)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonate	Generator
{3-hydroxy-5-[(7R,9R,11E,13E)-7-{[(7R,9S,11E,13E)-1-[3-hydroxy-5-(sulphooxy)phenyl]-9-(sulphooxy)pentadeca-11,13-dien-7-yl]disulphanyl}-9-(sulphooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulphonate	Generator
{3-hydroxy-5-[(7R,9R,11E,13E)-7-{[(7R,9S,11E,13E)-1-[3-hydroxy-5-(sulphooxy)phenyl]-9-(sulphooxy)pentadeca-11,13-dien-7-yl]disulphanyl}-9-(sulphooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₄₂H₆₂O₁₈S₆

Average Mass

1047.3000 Da

Monoisotopic Mass

1046.22604 Da

IUPAC Name

{3-hydroxy-5-[(7R,9S,11E,13E)-7-{[(7R,9R,11E,13E)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid

Traditional Name

{3-hydroxy-5-[(7R,9S,11E,13E)-7-{[(7R,9R,11E,13E)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

C\C=C\C=C\C[C@@H](C[C@@H](CCCCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1)SS[C@H](CCCCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1)C[C@@H](C\C=C\C=C\C)OS(O)(=O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C42H62O18S6/c1-3-5-7-15-21-37(57-63(45,46)47)31-41(23-17-11-9-13-19-33-25-35(43)29-39(27-33)59-65(51,52)53)61-62-42(32-38(58-64(48,49)50)22-16-8-6-4-2)24-18-12-10-14-20-34-26-36(44)30-40(28-34)60-66(54,55)56/h3-8,15-16,25-30,37-38,41-44H,9-14,17-24,31-32H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b5-3+,6-4+,15-7+,16-8+/t37-,38+,41-,42-/m1/s1

InChI Key

PYYRTLQGPPHIPM-KNMVGDLYSA-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
Pentapora fascialis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Organic disulfide
Dialkyldisulfide
Sulfenyl compound
Organic oxide
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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	10.51	ChemAxon
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	294.86 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	260.49 m³·mol⁻¹	ChemAxon
Polarizability	107.87 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

163185713

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {3-hydroxy-5-[(7r,9s,11e,13e)-7-{[(7r,9r,11e,13e)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid (NP0256982)

MOL for NP0256982 ({3-hydroxy-5-[(7r,9s,11e,13e)-7-{[(7r,9r,11e,13e)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid)

3D MOL for NP0256982 ({3-hydroxy-5-[(7r,9s,11e,13e)-7-{[(7r,9r,11e,13e)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid)

3D SDF for NP0256982 ({3-hydroxy-5-[(7r,9s,11e,13e)-7-{[(7r,9r,11e,13e)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid)

3D-SDF for NP0256982 ({3-hydroxy-5-[(7r,9s,11e,13e)-7-{[(7r,9r,11e,13e)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid)

PDB for NP0256982 ({3-hydroxy-5-[(7r,9s,11e,13e)-7-{[(7r,9r,11e,13e)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid)

3D PDB for NP0256982 ({3-hydroxy-5-[(7r,9s,11e,13e)-7-{[(7r,9r,11e,13e)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid)

SMILES for NP0256982 ({3-hydroxy-5-[(7r,9s,11e,13e)-7-{[(7r,9r,11e,13e)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid)

INCHI for NP0256982 ({3-hydroxy-5-[(7r,9s,11e,13e)-7-{[(7r,9r,11e,13e)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid)

Structure for NP0256982 ({3-hydroxy-5-[(7r,9s,11e,13e)-7-{[(7r,9r,11e,13e)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid)

3D Structure for NP0256982 ({3-hydroxy-5-[(7r,9s,11e,13e)-7-{[(7r,9r,11e,13e)-1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid)