NP-MRD: Showing NP-Card for [(2s,3s,6r)-6-[(1s,3as,5ar,7s,9as,11as)-7-(acetyloxy)-1-hydroxy-3a,6,6,9a,11a-pentamethyl-2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptyl]oxysulfonic acid (NP0226780)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 05:55:48 UTC

Updated at

2022-09-06 05:55:48 UTC

NP-MRD ID

NP0226780

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2s,3s,6r)-6-[(1s,3as,5ar,7s,9as,11as)-7-(acetyloxy)-1-hydroxy-3a,6,6,9a,11a-pentamethyl-2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptyl]oxysulfonic acid

Description

{[(2S,3S,6R)-6-[(2S,5S,7R,11S,14S,15S)-5-(acetyloxy)-14-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2,3-dihydroxy-2-methylheptyl]oxy}sulfonic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on {[(2S,3S,6R)-6-[(2S,5S,7R,11S,14S,15S)-5-(acetyloxy)-14-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2,3-dihydroxy-2-methylheptyl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062207552D          

 42 45  0  0  1  0            999 V2000
    5.5914    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838    1.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2978    2.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    2.2222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4498    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528    0.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7650    0.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -0.5911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4485   -0.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966   -0.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922   -1.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241   -1.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   -2.7736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635   -3.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -3.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -2.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   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
  2  4  1  0  0  0  0
  5  4  1  6  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  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 22 39  1  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 10 42  1  0  0  0  0
M  END


  Mrv1652309062207552D          

 42 45  0  0  1  0            999 V2000
    5.5914    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838    1.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2978    2.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    2.2222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4498    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528    0.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7650    0.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -0.5911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4485   -0.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966   -0.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922   -1.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241   -1.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   -2.7736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635   -3.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -3.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -2.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   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
  2  4  1  0  0  0  0
  5  4  1  6  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  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 22 39  1  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 10 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226780

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@H](O)[C@@](C)(O)COS(O)(=O)=O)[C@@]1(O)CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O9S/c1-20(9-12-25(34)30(7,35)19-40-42(37,38)39)32(36)18-17-29(6)23-10-11-24-27(3,4)26(41-21(2)33)14-15-28(24,5)22(23)13-16-31(29,32)8/h20,24-26,34-36H,9-19H2,1-8H3,(H,37,38,39)/t20-,24+,25+,26+,28-,29+,30+,31+,32+/m1/s1

> <INCHI_KEY>
YRUAGJPMNPEUMY-NORNMNPLSA-N

> <FORMULA>
C32H54O9S

> <MOLECULAR_WEIGHT>
614.84

> <EXACT_MASS>
614.348854493

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
68.52267532103379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S,6R)-6-[(2S,5S,7R,11S,14S,15S)-5-(acetyloxy)-14-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2,3-dihydroxy-2-methylheptyl]oxy}sulfonic acid

> <JCHEM_LOGP>
1.9061993457981872

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.187302033737456

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.692386007129742

> <JCHEM_PKA_STRONGEST_BASIC>
0.30890713685816895

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
159.03040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,6R)-6-[(2S,5S,7R,11S,14S,15S)-5-(acetyloxy)-14-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2,3-dihydroxy-2-methylheptyl]oxysulfonic 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      10.437   4.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.477   3.207   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.556   5.413   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.183   4.148   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.706   5.597   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.176   2.971   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.653   1.522   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.645   0.345   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.161   0.616   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.122  -1.103   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.570  -1.627   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.674  -0.580   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.599  -2.552   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.592  -3.729   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0      -3.068  -5.177   0.000  0.00  0.00           S+0
HETATM   36  O   UNK     0      -2.545  -6.626   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.517  -5.701   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.620  -4.654   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   14                                             
CONECT    9    8                                                            
CONECT   10    8   11   42                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14    5   16   17                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   11   19   20   39                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   39                                             
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   22   18   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   10                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
{[(2S,3S,6R)-6-[(2S,5S,7R,11S,14S,15S)-5-(acetyloxy)-14-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2,3-dihydroxy-2-methylheptyl]oxy}sulfonate	Generator
{[(2S,3S,6R)-6-[(2S,5S,7R,11S,14S,15S)-5-(acetyloxy)-14-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2,3-dihydroxy-2-methylheptyl]oxy}sulphonate	Generator
{[(2S,3S,6R)-6-[(2S,5S,7R,11S,14S,15S)-5-(acetyloxy)-14-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2,3-dihydroxy-2-methylheptyl]oxy}sulphonic acid	Generator

Chemical Formula

C₃₂H₅₄O₉S

Average Mass

614.8400 Da

Monoisotopic Mass

614.34885 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@H](O)[C@@](C)(O)COS(O)(=O)=O)[C@@]1(O)CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C32H54O9S/c1-20(9-12-25(34)30(7,35)19-40-42(37,38)39)32(36)18-17-29(6)23-10-11-24-27(3,4)26(41-21(2)33)14-15-28(24,5)22(23)13-16-31(29,32)8/h20,24-26,34-36H,9-19H2,1-8H3,(H,37,38,39)/t20-,24+,25+,26+,28-,29+,30+,31+,32+/m1/s1

InChI Key

YRUAGJPMNPEUMY-NORNMNPLSA-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Trihydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Sulfated steroid skeleton
Steroid ester
14-alpha-methylsteroid
17-hydroxysteroid
Hydroxysteroid
Steroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Tertiary alcohol
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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

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

163065868

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2s,3s,6r)-6-[(1s,3as,5ar,7s,9as,11as)-7-(acetyloxy)-1-hydroxy-3a,6,6,9a,11a-pentamethyl-2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptyl]oxysulfonic acid (NP0226780)

MOL for NP0226780 ([(2s,3s,6r)-6-[(1s,3as,5ar,7s,9as,11as)-7-(acetyloxy)-1-hydroxy-3a,6,6,9a,11a-pentamethyl-2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptyl]oxysulfonic acid)

3D MOL for NP0226780 ([(2s,3s,6r)-6-[(1s,3as,5ar,7s,9as,11as)-7-(acetyloxy)-1-hydroxy-3a,6,6,9a,11a-pentamethyl-2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptyl]oxysulfonic acid)

3D SDF for NP0226780 ([(2s,3s,6r)-6-[(1s,3as,5ar,7s,9as,11as)-7-(acetyloxy)-1-hydroxy-3a,6,6,9a,11a-pentamethyl-2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptyl]oxysulfonic acid)

3D-SDF for NP0226780 ([(2s,3s,6r)-6-[(1s,3as,5ar,7s,9as,11as)-7-(acetyloxy)-1-hydroxy-3a,6,6,9a,11a-pentamethyl-2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptyl]oxysulfonic acid)

PDB for NP0226780 ([(2s,3s,6r)-6-[(1s,3as,5ar,7s,9as,11as)-7-(acetyloxy)-1-hydroxy-3a,6,6,9a,11a-pentamethyl-2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptyl]oxysulfonic acid)

3D PDB for NP0226780 ([(2s,3s,6r)-6-[(1s,3as,5ar,7s,9as,11as)-7-(acetyloxy)-1-hydroxy-3a,6,6,9a,11a-pentamethyl-2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptyl]oxysulfonic acid)

SMILES for NP0226780 ([(2s,3s,6r)-6-[(1s,3as,5ar,7s,9as,11as)-7-(acetyloxy)-1-hydroxy-3a,6,6,9a,11a-pentamethyl-2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptyl]oxysulfonic acid)

INCHI for NP0226780 ([(2s,3s,6r)-6-[(1s,3as,5ar,7s,9as,11as)-7-(acetyloxy)-1-hydroxy-3a,6,6,9a,11a-pentamethyl-2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptyl]oxysulfonic acid)

Structure for NP0226780 ([(2s,3s,6r)-6-[(1s,3as,5ar,7s,9as,11as)-7-(acetyloxy)-1-hydroxy-3a,6,6,9a,11a-pentamethyl-2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptyl]oxysulfonic acid)

3D Structure for NP0226780 ([(2s,3s,6r)-6-[(1s,3as,5ar,7s,9as,11as)-7-(acetyloxy)-1-hydroxy-3a,6,6,9a,11a-pentamethyl-2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptyl]oxysulfonic acid)