NP-MRD: Showing NP-Card for (1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid (NP0229495)

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Record Information

Version

2.0

Created at

2022-09-06 09:34:38 UTC

Updated at

2022-09-06 09:34:38 UTC

NP-MRD ID

NP0229495

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid

Description

(14-{5-[2-({3-[(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-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 stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. (1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid is found in Aster tataricus. Based on a literature review very few articles have been published on (14-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl)oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211342D          

 58 63  0  0  0  0            999 V2000
   -1.9863   -5.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -6.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -6.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -7.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -7.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -8.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -9.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -9.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727  -10.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -9.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -8.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -8.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -7.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596   -7.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116   -8.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -8.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6805   -7.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2325   -7.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0395   -7.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9776   -8.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5296   -9.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -8.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9157   -9.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677  -10.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2128  -10.8585    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4281  -10.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9974  -11.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578  -11.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -9.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -9.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017   -9.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006  -10.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716  -10.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -9.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863  -10.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152  -10.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -8.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -7.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297   -7.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297   -6.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441   -6.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -6.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -5.2007    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
 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 32 34  1  0  0  0  0
 26 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
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 25 42  1  0  0  0  0
 20 42  1  0  0  0  0
 42 43  1  0  0  0  0
 11 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  7 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  1  0  0  0  0
  4 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

128133  0  0  0  0  0  0  0  0999 V2000
   10.4505   -1.5769    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6947   -0.4600    0.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4037    0.3270   -0.1658 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8930    1.7333   -0.0151 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1665    2.2816   -1.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7723    2.5515    0.6051 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3930    3.5520    1.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918    1.6844    1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683    0.6148    0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775    0.2845   -0.3073 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5634   -0.9929   -0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073   -1.0924   -1.9146 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7157   -1.8774   -2.9277 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3522   -2.9618   -2.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563   -2.4419   -3.9545 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1294   -1.3679   -4.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8155   -3.3884   -3.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064   -3.2120   -1.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193   -1.8458   -1.6641 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1722   -1.5646   -0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -0.9318   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   -0.6624    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    0.0016    1.2247 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0910   -0.8264    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -0.4102    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -0.2473    2.2019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7737   -1.5127    3.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716    0.3926    2.3394 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.4106   -0.2556    1.8743 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.4955    0.1460    2.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8851   -0.0047    2.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9278    2.4845    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4522    0.1507    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2529   -0.7690    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9156   -0.0741   -0.5764 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2373   -1.0571   -1.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1127    1.0415   -1.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1939    0.9932   -2.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6297   -2.1367    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8360   -0.1044   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8118    1.7812    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6720    1.3878    2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7402   -0.0970   -2.3687 H   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>
NP0229495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)C(O)COC1OC1C(O)C(O)COC1OCCC(CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C(O)C3C(CC21O)OS(O)(=O)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H70O17S/c1-19(2)21(11-14-53-36-34(32(47)26(44)17-54-36)56-37-33(52-6)31(46)25(43)18-55-37)8-7-20(3)22-15-24(42)35-38(22,4)13-10-28-39(5)12-9-23(41)30(45)29(39)27(16-40(28,35)48)57-58(49,50)51/h19-37,41-48H,7-18H2,1-6H3,(H,49,50,51)

> <INCHI_KEY>
PKGPPUFPTMQBKM-UHFFFAOYSA-N

> <FORMULA>
C40H70O17S

> <MOLECULAR_WEIGHT>
855.04

> <EXACT_MASS>
854.433371968

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
91.93086972170738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(14-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl)oxidanesulfonic acid

> <JCHEM_LOGP>
-1.0750555199282998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.489099458760034

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4148085594682067

> <JCHEM_PKA_STRONGEST_BASIC>
-3.150901632461327

> <JCHEM_POLAR_SURFACE_AREA>
271.5899999999999

> <JCHEM_REFRACTIVITY>
204.39980000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(14-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.708  -9.708   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.708 -11.248   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.041 -12.018   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.041 -13.558   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.708 -14.328   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.708 -15.868   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.374 -16.638   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.040 -15.868   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.293 -16.638   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.627 -15.868   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.961 -16.638   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.294 -15.868   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.628 -16.638   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.962 -15.868   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.962 -14.328   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.295 -16.638   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.456 -18.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.963 -18.490   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.589 -19.897   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.733 -17.156   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.702 -16.012   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.558 -14.981   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.178 -14.547   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.685 -14.227   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.715 -15.371   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.221 -15.051   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.191 -13.907   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.697 -13.586   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.204 -13.266   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.234 -14.411   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.740 -14.091   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.758 -15.875   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.789 -17.020   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      15.252 -16.196   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.776 -17.660   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.806 -18.805   0.000  0.00  0.00           O+0
HETATM   37  S   UNK     0      15.330 -20.269   0.000  0.00  0.00           S+0
HETATM   38  O   UNK     0      13.866 -19.793   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      16.795 -20.745   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.855 -21.734   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.270 -17.980   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.239 -16.836   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.763 -18.301   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.961 -18.178   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.294 -18.948   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.627 -18.948   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.374 -18.178   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.708 -18.948   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.041 -18.178   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.375 -18.948   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.041 -16.638   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.375 -15.868   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.375 -14.328   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -7.709 -13.558   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.709 -12.018   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -9.042 -11.248   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -6.375 -11.248   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.375  -9.708   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5   53                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   51                                                  
CONECT    7    6    8   47                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   44                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   42                                                  
CONECT   21   20   16   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   42                                                  
CONECT   26   25   27   28   34                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   26   35                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   35   42                                                       
CONECT   42   41   25   20   43                                             
CONECT   43   42                                                            
CONECT   44   11   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47    7   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49    6   52                                                  
CONECT   52   51                                                            
CONECT   53    4   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    3   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Value	Source
(14-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-8-yl)oxidanesulfonate	Generator
(14-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-8-yl)oxidanesulphonate	Generator
(14-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-8-yl)oxidanesulphonic acid	Generator

Chemical Formula

C₄₀H₇₀O₁₇S

Average Mass

855.0400 Da

Monoisotopic Mass

854.43337 Da

IUPAC Name

(14-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl)oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(O)C(O)COC1OC1C(O)C(O)COC1OCCC(CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C(O)C3C(CC21O)OS(O)(=O)=O)C(C)C

InChI Identifier

InChI=1S/C40H70O17S/c1-19(2)21(11-14-53-36-34(32(47)26(44)17-54-36)56-37-33(52-6)31(46)25(43)18-55-37)8-7-20(3)22-15-24(42)35-38(22,4)13-10-28-39(5)12-9-23(41)30(45)29(39)27(16-40(28,35)48)57-58(49,50)51/h19-37,41-48H,7-18H2,1-6H3,(H,49,50,51)

InChI Key

PKGPPUFPTMQBKM-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 stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
Sulfated steroid skeleton
3-hydroxysteroid
4-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Cyclic alcohol
Tertiary alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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	-1.1	ChemAxon
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	271.59 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	204.4 m³·mol⁻¹	ChemAxon
Polarizability	91.93 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

73836452

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-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid (NP0229495)

MOL for NP0229495 ((1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)

3D MOL for NP0229495 ((1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)

3D SDF for NP0229495 ((1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)

3D-SDF for NP0229495 ((1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)

PDB for NP0229495 ((1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)

3D PDB for NP0229495 ((1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)

SMILES for NP0229495 ((1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)

INCHI for NP0229495 ((1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)

Structure for NP0229495 ((1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)

3D Structure for NP0229495 ((1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl)oxidanesulfonic acid)