NP-MRD: Showing NP-Card for (2-amino-1,3-dihydroxyoctadec-6-en-4-yl)oxysulfonic acid (NP0193538)

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Record Information

Version

2.0

Created at

2022-09-04 11:00:40 UTC

Updated at

2022-09-04 11:00:40 UTC

NP-MRD ID

NP0193538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2-amino-1,3-dihydroxyoctadec-6-en-4-yl)oxysulfonic acid

Description

[(2-Amino-1,3-dihydroxyoctadec-6-en-4-yl)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). [(2-Amino-1,3-dihydroxyoctadec-6-en-4-yl)oxy]sulfonic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251516152D          

 26 25  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   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  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  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    5.3329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    5.3329    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
  3  4  1  0  0  0  0
  4  5  1  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
 12 11  1  4  0  0  0
 12 13  2  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  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 63 62  0  0  0  0  0  0  0  0999 V2000
    8.7748   -1.4394   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3797   -0.8082   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4832    0.6664   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547    1.4017   -1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    1.3744   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299    0.1204   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399    0.4508    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -0.7751    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -1.3587   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -0.3932   -1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055    0.0757   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -1.0311    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -1.1717   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913   -0.2652   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    0.3215   -0.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1107    1.1806   -1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0683    2.7745   -0.6200 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.9274    3.5248   -1.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3301    3.4267   -1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    2.9829    1.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2857   -0.7265    0.3276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9098   -1.4831   -0.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4245   -0.0852    1.1026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2255    0.7689    0.2485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3207   -1.1359    1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9376   -1.9252    0.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736   -0.9605    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4059   -1.2842   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5996   -2.5091   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8332   -1.2416   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150   -1.0171    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9612    1.0957   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342    0.9105   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5859    2.4971   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912    1.1594   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064    1.8826    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    2.1135   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -0.2629   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -0.7105    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    0.8488    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    1.2537    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -0.4737    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -1.5197    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -1.7028   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -2.2778   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    0.4726   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -0.8535   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    0.8952   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    0.5631    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704   -1.7972    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -2.0617    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147   -0.8090   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    0.5659   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    0.9070    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    3.3676    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617   -1.4612    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9973   -2.4188   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065    0.5447    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9092    0.1435   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7327    1.4813    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7259   -1.6910    2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0968   -0.5737    2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8363   -1.5473    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 20  1  0
 17 18  2  0
 17 19  2  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 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
 12 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  1
 20 55  1  0
 21 56  1  1
 22 57  1  0
 23 58  1  1
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
M  END


  Mrv1533004251516152D          

 26 25  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   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  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  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    5.3329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    5.3329    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
  3  4  1  0  0  0  0
  4  5  1  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
 12 11  1  4  0  0  0
 12 13  2  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  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC=CCC(OS(O)(=O)=O)C(O)C(N)CO

> <INCHI_IDENTIFIER>
InChI=1S/C18H37NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(25-26(22,23)24)18(21)16(19)15-20/h12-13,16-18,20-21H,2-11,14-15,19H2,1H3,(H,22,23,24)

> <INCHI_KEY>
XJZGUAOGZWCCNE-UHFFFAOYSA-N

> <FORMULA>
C18H37NO6S

> <MOLECULAR_WEIGHT>
395.56

> <EXACT_MASS>
395.234159089

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.55002646682002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-amino-1,3-dihydroxyoctadec-6-en-4-yl)oxy]sulfonic acid

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.3812345990286996

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.489772419136536

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4309912082315366

> <JCHEM_PKA_STRONGEST_BASIC>
9.206441658750663

> <JCHEM_POLAR_SURFACE_AREA>
130.08

> <JCHEM_REFRACTIVITY>
103.39929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-amino-1,3-dihydroxyoctadec-6-en-4-yl)oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.910   7.645   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.577   8.415   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      22.577   9.955   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0      22.577  11.495   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      24.117   9.955   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      21.037   9.955   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      25.244   8.415   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      25.244   9.955   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      26.578   7.645   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      26.578   6.105   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      27.912   8.415   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      27.912   9.955   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                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   15   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
[(2-Amino-1,3-dihydroxyoctadec-6-en-4-yl)oxy]sulfonate	Generator
[(2-Amino-1,3-dihydroxyoctadec-6-en-4-yl)oxy]sulphonate	Generator
[(2-Amino-1,3-dihydroxyoctadec-6-en-4-yl)oxy]sulphonic acid	Generator

Chemical Formula

C₁₈H₃₇NO₆S

Average Mass

395.5600 Da

Monoisotopic Mass

395.23416 Da

IUPAC Name

[(2-amino-1,3-dihydroxyoctadec-6-en-4-yl)oxy]sulfonic acid

Traditional Name

(2-amino-1,3-dihydroxyoctadec-6-en-4-yl)oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC=CCC(OS(O)(=O)=O)C(O)C(N)CO

InChI Identifier

InChI=1S/C18H37NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(25-26(22,23)24)18(21)16(19)15-20/h12-13,16-18,20-21H,2-11,14-15,19H2,1H3,(H,22,23,24)

InChI Key

XJZGUAOGZWCCNE-UHFFFAOYSA-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

Not Available

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

Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
1,2-aminoalcohol
Secondary alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Alcohol
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	1.73	ALOGPS
logP	2.38	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	9.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	130.08 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	103.4 m³·mol⁻¹	ChemAxon
Polarizability	45.55 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

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

76445816

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2-amino-1,3-dihydroxyoctadec-6-en-4-yl)oxysulfonic acid (NP0193538)

MOL for NP0193538 ((2-amino-1,3-dihydroxyoctadec-6-en-4-yl)oxysulfonic acid)

3D MOL for NP0193538 ((2-amino-1,3-dihydroxyoctadec-6-en-4-yl)oxysulfonic acid)

3D SDF for NP0193538 ((2-amino-1,3-dihydroxyoctadec-6-en-4-yl)oxysulfonic acid)

3D-SDF for NP0193538 ((2-amino-1,3-dihydroxyoctadec-6-en-4-yl)oxysulfonic acid)

PDB for NP0193538 ((2-amino-1,3-dihydroxyoctadec-6-en-4-yl)oxysulfonic acid)

3D PDB for NP0193538 ((2-amino-1,3-dihydroxyoctadec-6-en-4-yl)oxysulfonic acid)

SMILES for NP0193538 ((2-amino-1,3-dihydroxyoctadec-6-en-4-yl)oxysulfonic acid)

INCHI for NP0193538 ((2-amino-1,3-dihydroxyoctadec-6-en-4-yl)oxysulfonic acid)

Structure for NP0193538 ((2-amino-1,3-dihydroxyoctadec-6-en-4-yl)oxysulfonic acid)

3D Structure for NP0193538 ((2-amino-1,3-dihydroxyoctadec-6-en-4-yl)oxysulfonic acid)