NP-MRD: Showing NP-Card for (1-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid (NP0201003)

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Record Information

Version

2.0

Created at

2022-09-04 19:58:08 UTC

Updated at

2022-09-04 19:58:08 UTC

NP-MRD ID

NP0201003

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid

Description

(14-{5-[({3-[(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl)oxidanesulfonic acid belongs to the class of organic compounds known as ergosterols and derivatives. (1-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid is found in Aster tataricus. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton (14-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl)oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251511182D          

 59 64  0  0  0  0            999 V2000
   -4.9430   -2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7658   -2.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1257   -1.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9485   -1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4115   -2.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3084   -0.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1312   -0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8454   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0226   -0.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6627   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398   -1.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   -0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497    0.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058    0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    0.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459   -1.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585   -4.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -5.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -5.8410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520   -5.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   -6.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509   -6.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -2.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    1.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319    2.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869    2.9415    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 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
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 29 46  1  0  0  0  0
 34 46  1  0  0  0  0
 46 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  2  0  0  0  0
 49 52  1  0  0  0  0
 20 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 15 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

127132  0  0  0  0  0  0  0  0999 V2000
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    4.7752   -2.7940   -1.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7579   -2.0011    0.0681 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5656   -0.6504   -0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658   -0.0634    1.0182 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8774    0.9843    1.5687 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1077    0.4038    1.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8417    1.9515    0.4061 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0428    3.3806    0.8652 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0311    3.8098    1.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    3.5385    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4390    3.1270    0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6726    1.7799   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    0.9291    0.5218 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7978    0.4612   -0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239    1.0584    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8558    1.6450    1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478    2.3555    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1938    2.7793    0.5462 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.3924   -1.2636   -3.3444 O   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>
NP0201003

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)C(O)COC1OC1C(O)C(OC1OCC(C=CC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C(O)C3C(CC21O)OS(O)(=O)=O)C(C)C)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C40H68O18S/c1-18(2)20(16-54-37-34(31(48)32(56-37)24(44)15-41)57-36-33(53-6)30(47)25(45)17-55-36)8-7-19(3)21-13-23(43)35-38(21,4)12-10-27-39(5)11-9-22(42)29(46)28(39)26(14-40(27,35)49)58-59(50,51)52/h7-8,18-37,41-49H,9-17H2,1-6H3,(H,50,51,52)

> <INCHI_KEY>
SPPURJGRKYBQMK-UHFFFAOYSA-N

> <FORMULA>
C40H68O18S

> <MOLECULAR_WEIGHT>
869.03

> <EXACT_MASS>
868.412636524

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
91.90603107798212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(14-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-2.4174814101844064

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.480543142752346

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3958092212354414

> <JCHEM_PKA_STRONGEST_BASIC>
-3.150901632461327

> <JCHEM_POLAR_SURFACE_AREA>
291.82

> <JCHEM_REFRACTIVITY>
206.80090000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(14-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl)oxidanesulfonic 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      -9.227  -4.642   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.763  -4.531   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -11.435  -3.145   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.971  -3.034   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -13.835  -4.309   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -13.642  -1.649   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -15.178  -1.537   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -12.778  -0.374   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -11.242  -0.485   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -10.570  -1.871   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.034  -1.982   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.170  -0.707   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.693   0.741   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.173   1.169   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -7.478   1.686   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.203   0.822   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.631  -0.657   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.686  -1.873   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.160  -1.662   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.215  -2.878   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.690  -2.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.744  -3.883   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.362  -2.246   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.623  -8.771   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.376  -8.820   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.312  -7.735   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       7.867  -9.726   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0       6.874 -10.903   0.000  0.00  0.00           S+0
HETATM   50  O   UNK     0       5.697  -9.910   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.052 -11.896   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.882 -12.081   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.795  -4.305   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.850  -5.521   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.321  -4.515   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.528   3.225   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.220   4.038   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -8.886   3.952   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -8.936   5.491   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   56                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   53                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   46                                                  
CONECT   30   29   25   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   46                                                  
CONECT   35   34   36   37   43                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   35   44                                                  
CONECT   44   43   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   29   34   47                                             
CONECT   47   46                                                            
CONECT   48   44   49                                                       
CONECT   49   48   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49                                                            
CONECT   53   20   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   15   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

View in JSmol

Synonyms

Value	Source
(14-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-8-yl)oxidanesulfonate	Generator
(14-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-8-yl)oxidanesulphonate	Generator
(14-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-8-yl)oxidanesulphonic acid	Generator
(14-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl)oxidanesulfonate	Generator
(14-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl)oxidanesulphonate	Generator
(14-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl)oxidanesulphonic acid	Generator

Chemical Formula

C₄₀H₆₈O₁₈S

Average Mass

869.0300 Da

Monoisotopic Mass

868.41264 Da

IUPAC Name

(14-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl)oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(O)C(O)COC1OC1C(O)C(OC1OCC(C=CC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C(O)C3C(CC21O)OS(O)(=O)=O)C(C)C)C(O)CO

InChI Identifier

InChI=1S/C40H68O18S/c1-18(2)20(16-54-37-34(31(48)32(56-37)24(44)15-41)57-36-33(53-6)30(47)25(45)17-55-36)8-7-19(3)21-13-23(43)35-38(21,4)12-10-27-39(5)11-9-22(42)29(46)28(39)26(14-40(27,35)49)58-59(50,51)52/h7-8,18-37,41-49H,9-17H2,1-6H3,(H,50,51,52)

InChI Key

SPPURJGRKYBQMK-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

Species Name	Source	Reference
Aster tataricus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Steroidal glycoside
Sulfated steroid skeleton
3-hydroxysteroid
4-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
Disaccharide
O-glycosyl compound
Glycosyl compound
Fatty acyl
Sulfuric acid ester
Alkyl sulfate
Oxane
Sulfate-ester
Sulfuric acid monoester
Cyclic alcohol
Tertiary alcohol
Organic sulfuric acid or derivatives
Tetrahydrofuran
Secondary alcohol
Acetal
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Organic oxygen compound
Alcohol
Organic oxide
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	-0.78	ALOGPS
logP	-2.4	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	291.82 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	206.8 m³·mol⁻¹	ChemAxon
Polarizability	91.91 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

73836450

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid (NP0201003)

MOL for NP0201003 ((1-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)

3D MOL for NP0201003 ((1-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)

3D SDF for NP0201003 ((1-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)

3D-SDF for NP0201003 ((1-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)

PDB for NP0201003 ((1-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)

3D PDB for NP0201003 ((1-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)

SMILES for NP0201003 ((1-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)

INCHI for NP0201003 ((1-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)

Structure for NP0201003 ((1-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)

3D Structure for NP0201003 ((1-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)