NP-MRD: Showing NP-Card for (6-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid (NP0202873)

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Record Information

Version

2.0

Created at

2022-09-04 22:11:29 UTC

Updated at

2022-09-04 22:11:29 UTC

NP-MRD ID

NP0202873

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid

Description

CHEMBL1207955 belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. (6-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid is found in Siphonodictyon coralliphagum. Based on a literature review very few articles have been published on CHEMBL1207955.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052200112D          

 30 32  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
   -1.4078    0.0741   -2.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -0.1689   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423   -0.3908   -2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -0.6511   -1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -0.4795   -0.4428 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8176   -0.1544    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024   -0.3975   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -0.9935    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460    1.2969    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    1.6627    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    0.9125    1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    0.5234    0.0332 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3808    1.7728   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932   -0.1906   -0.1750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0086    0.2339    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347   -0.5886    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -1.8054   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273   -2.5771   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -3.7863   -0.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5883   -2.1400    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7659   -2.8780    0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683   -0.9318    1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7882   -0.5030    1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8541   -1.1676    1.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -0.1968    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341    1.0064    1.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407    2.4224    1.0311 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.1957    2.9409    1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    2.2032   -0.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    3.5613    1.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725    0.7514   -3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.8798   -2.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    0.5339   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -0.3749   -3.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -0.0450   -2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -1.7183   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -1.4748    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212   -1.4504   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    0.2918   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747   -0.2764   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242   -1.5215    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -0.4214    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928   -1.8028    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886    1.9582   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683    1.3530    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258    2.7729    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823    1.4611    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    0.0476    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    1.6416    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126    2.6829   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891    1.7462   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    2.0405   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698   -1.2883    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    1.3237    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    0.0726    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -2.1936   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -4.0856   -1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7439   -3.7530   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8023    0.4299    2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491    3.5688    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 27 30  1  0
 27 28  2  0
 27 29  2  0
 14  2  1  0
 25 16  1  0
 12  5  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  1
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  1
 15 54  1  0
 15 55  1  0
 17 56  1  0
 19 57  1  0
 21 58  1  0
 23 59  1  0
 30 60  1  0
M  END


  Mrv1652309052200112D          

 30 32  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0202873

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1=CC(O)=C(O)C(C=O)=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O7S/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)10-14-11-17(24)19(25)15(12-23)20(14)29-30(26,27)28/h6,11-12,16,18,24-25H,5,7-10H2,1-4H3,(H,26,27,28)/t16-,18-,22+/m0/s1

> <INCHI_KEY>
IYLWUGSBDUOIDL-SGXKBVARSA-N

> <FORMULA>
C22H30O7S

> <MOLECULAR_WEIGHT>
438.54

> <EXACT_MASS>
438.17122448

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.248296080831985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6-{[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid

> <JCHEM_LOGP>
5.277299328666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.481472177820033

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9058527276331967

> <JCHEM_PKA_STRONGEST_BASIC>
-6.31506814925502

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
114.76349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic 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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.345   1.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.325   1.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0       4.001  -6.930   0.000  0.00  0.00           S+0
HETATM   28  O   UNK     0       3.231  -5.596   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.771  -8.264   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13   14                                             
CONECT   13   12                                                            
CONECT   14   12    2   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   16   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₇S

Average Mass

438.5400 Da

Monoisotopic Mass

438.17122 Da

IUPAC Name

(6-{[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid

Traditional Name

(6-{[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1=CC(O)=C(O)C(C=O)=C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C22H30O7S/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)10-14-11-17(24)19(25)15(12-23)20(14)29-30(26,27)28/h6,11-12,16,18,24-25H,5,7-10H2,1-4H3,(H,26,27,28)/t16-,18-,22+/m0/s1

InChI Key

IYLWUGSBDUOIDL-SGXKBVARSA-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
Siphonodictyon coralliphagum	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
Hydroxybenzaldehyde
Benzaldehyde
Benzoyl
Catechol
Phenoxy compound
Aryl-aldehyde
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Vinylogous acid
Organooxygen compound
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.28	ChemAxon
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	114.76 m³·mol⁻¹	ChemAxon
Polarizability	45.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

25065406

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44566741

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid (NP0202873)

MOL for NP0202873 ((6-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid)

3D MOL for NP0202873 ((6-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid)

3D SDF for NP0202873 ((6-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid)

3D-SDF for NP0202873 ((6-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid)

PDB for NP0202873 ((6-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid)

3D PDB for NP0202873 ((6-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid)

SMILES for NP0202873 ((6-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid)

INCHI for NP0202873 ((6-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid)

Structure for NP0202873 ((6-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid)

3D Structure for NP0202873 ((6-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid)