NP-MRD: Showing NP-Card for (3r,4s,5s,6s)-6-{[(1r,3as,3bs,7s,9as,9bs,11ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate (NP0231244)

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Record Information

Version

2.0

Created at

2022-09-06 12:00:43 UTC

Updated at

2022-09-06 12:00:44 UTC

NP-MRD ID

NP0231244

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4s,5s,6s)-6-{[(1r,3as,3bs,7s,9as,9bs,11ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate

Description

(3R,4S,5S,6S)-4,5-dihydroxy-6-{[(1S,2S,5S,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}oxan-3-yl acetate belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. (3r,4s,5s,6s)-6-{[(1r,3as,3bs,7s,9as,9bs,11ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate is found in Junceella juncea. Based on a literature review very few articles have been published on (3R,4S,5S,6S)-4,5-dihydroxy-6-{[(1S,2S,5S,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}oxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062214002D          

 42 46  0  0  1  0            999 V2000
    8.1329    5.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    4.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0939   -2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9363   -2.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0117    2.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2920    2.8855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
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 19 25  1  0  0  0  0
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  8 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END

     RDKit          3D

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 18 60  1  0
 17 58  1  0
 38 93  1  0
 38 94  1  0
 10 50  1  1
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 20 62  1  1
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
  8 49  1  1
  6 47  1  0
  6 48  1  0
  5 46  1  1
  1 43  1  0
  1 44  1  0
  1 45  1  0
 41 97  1  1
 42 98  1  0
 39 95  1  1
 40 96  1  0
M  END


  Mrv1652309062214002D          

 42 46  0  0  1  0            999 V2000
    8.1329    5.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    4.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939   -2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -2.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1996    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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  1  0  0  0
 10  9  1  1  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  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 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
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 16 38  1  0  0  0  0
 10 38  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0231244

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(CO)[C@H]3CC[C@]12C)O[C@@H]1OC[C@@H](OC(C)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O8/c1-20(7-6-14-32(3,4)39)25-10-11-26-24-9-8-22-17-23(12-16-34(22,19-35)27(24)13-15-33(25,26)5)42-31-30(38)29(37)28(18-40-31)41-21(2)36/h8,20,23-31,35,37-39H,6-7,9-19H2,1-5H3/t20-,23+,24+,25-,26+,27+,28-,29-,30+,31+,33-,34-/m1/s1

> <INCHI_KEY>
AGJIAJMCPCZGCE-QBVSUKJSSA-N

> <FORMULA>
C34H56O8

> <MOLECULAR_WEIGHT>
592.814

> <EXACT_MASS>
592.397518763

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
69.613156303981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6S)-4,5-dihydroxy-6-{[(1S,2S,5S,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}oxan-3-yl acetate

> <JCHEM_LOGP>
3.661627895666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.890357866623962

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.275150664652967

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8036788169633778

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
159.8296

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,6S)-4,5-dihydroxy-6-{[(1S,2S,5S,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}oxan-3-yl acetate

> <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      15.181   9.731   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.658   8.283   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.142   8.012   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.597   3.032   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.480  -2.127   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.018  -2.275   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.963  -3.490   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.909  -4.706   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.179  -2.545   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.748  -4.436   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.089   3.938   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.573   3.667   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.619   6.564   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   39                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   38                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16   20                                             
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   13   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   28                                             
CONECT   24   23                                                            
CONECT   25   23   19   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38   16   10                                                       
CONECT   39    8   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    5   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
(3R,4S,5S,6S)-4,5-Dihydroxy-6-{[(1S,2S,5S,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}oxan-3-yl acetic acid	Generator

Chemical Formula

C₃₄H₅₆O₈

Average Mass

592.8140 Da

Monoisotopic Mass

592.39752 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(CO)[C@H]3CC[C@]12C)O[C@@H]1OC[C@@H](OC(C)=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C34H56O8/c1-20(7-6-14-32(3,4)39)25-10-11-26-24-9-8-22-17-23(12-16-34(22,19-35)27(24)13-15-33(25,26)5)42-31-30(38)29(37)28(18-40-31)41-21(2)36/h8,20,23-31,35,37-39H,6-7,9-19H2,1-5H3/t20-,23+,24+,25-,26+,27+,28-,29-,30+,31+,33-,34-/m1/s1

InChI Key

AGJIAJMCPCZGCE-QBVSUKJSSA-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
Junceella juncea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol
Steroidal glycoside
25-hydroxysteroid
19-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Acetal
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Organooxygen compound
Organic oxide
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

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

163045908

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,4s,5s,6s)-6-{[(1r,3as,3bs,7s,9as,9bs,11ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate (NP0231244)

MOL for NP0231244 ((3r,4s,5s,6s)-6-{[(1r,3as,3bs,7s,9as,9bs,11ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)

3D MOL for NP0231244 ((3r,4s,5s,6s)-6-{[(1r,3as,3bs,7s,9as,9bs,11ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)

3D SDF for NP0231244 ((3r,4s,5s,6s)-6-{[(1r,3as,3bs,7s,9as,9bs,11ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)

3D-SDF for NP0231244 ((3r,4s,5s,6s)-6-{[(1r,3as,3bs,7s,9as,9bs,11ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)

PDB for NP0231244 ((3r,4s,5s,6s)-6-{[(1r,3as,3bs,7s,9as,9bs,11ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)

3D PDB for NP0231244 ((3r,4s,5s,6s)-6-{[(1r,3as,3bs,7s,9as,9bs,11ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)

SMILES for NP0231244 ((3r,4s,5s,6s)-6-{[(1r,3as,3bs,7s,9as,9bs,11ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)

INCHI for NP0231244 ((3r,4s,5s,6s)-6-{[(1r,3as,3bs,7s,9as,9bs,11ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)

Structure for NP0231244 ((3r,4s,5s,6s)-6-{[(1r,3as,3bs,7s,9as,9bs,11ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)

3D Structure for NP0231244 ((3r,4s,5s,6s)-6-{[(1r,3as,3bs,7s,9as,9bs,11ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)