NP-MRD: Showing NP-Card for Jujuboside D (NP0140579)

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Record Information

Version

2.0

Created at

2022-06-29 21:41:20 UTC

Updated at

2022-06-29 21:41:20 UTC

NP-MRD ID

NP0140579

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Jujuboside D

Description

Jujuboside D 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 Jujuboside D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223412D          

 84 94  0  0  1  0            999 V2000
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M  END

     RDKit          2D

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M  END


  Mrv1652306292223412D          

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    8.5509    2.8047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3746    2.8519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7455    3.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2928    4.2785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4692    4.2313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0982    3.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0165    4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874    5.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9347    6.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3057    7.0845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8530    7.7742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0294    7.7270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6584    6.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1111    6.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    6.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821    7.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5767    8.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2240    8.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1293    7.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6638    5.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5692    3.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8273    2.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6509    2.2094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1036    1.5196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9273    1.5668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2982    2.3037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8455    2.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    2.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1219    2.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3800    0.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7327    0.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3434   -0.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015   -2.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -2.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  9  8  1  1  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
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  1  0  0  0
 16 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
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 24 23  1  1  0  0  0
 24 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
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 31 30  1  1  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 32 39  1  1  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 27 42  1  6  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 25 46  1  6  0  0  0
 25 47  1  1  0  0  0
 19 48  1  1  0  0  0
 11 49  1  6  0  0  0
 10 50  1  6  0  0  0
 51 50  1  6  0  0  0
 51 52  1  0  0  0  0
 52 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
 51 56  1  0  0  0  0
 55 57  1  6  0  0  0
 57 58  1  0  0  0  0
 59 58  1  6  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 59 64  1  0  0  0  0
 63 65  1  6  0  0  0
 65 66  1  0  0  0  0
 62 67  1  1  0  0  0
 61 68  1  6  0  0  0
 60 69  1  1  0  0  0
 54 70  1  1  0  0  0
 53 71  1  6  0  0  0
 52 72  1  1  0  0  0
 73 72  1  6  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 73 78  1  0  0  0  0
 76 79  1  1  0  0  0
 75 80  1  6  0  0  0
 74 81  1  1  0  0  0
  5 82  1  1  0  0  0
  4 83  1  6  0  0  0
  3 84  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0140579

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6[C@@]7(C[C@@]54CO7)O[C@H](C[C@]6(C)O)C=C(C)C)C3(C)C)OC[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,33-,34+,35-,36+,37+,38+,39-,40-,41+,42+,43-,44-,45+,46+,47-,48+,49-,50-,51-,52-,54-,55+,56-,57-,58+/m0/s1

> <INCHI_KEY>
KVKRFLVYJLIZFD-SWCBQSDFSA-N

> <FORMULA>
C58H94O26

> <MOLECULAR_WEIGHT>
1207.364

> <EXACT_MASS>
1206.603333147

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
178

> <JCHEM_AVERAGE_POLARIZABILITY>
66.86241771549886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S,6S)-2-{[(2S,3R,4S,5S)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-1.6252404773333338

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.186552539320425

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.753061375579875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6489650577912593

> <JCHEM_POLAR_SURFACE_AREA>
393.9800000000001

> <JCHEM_REFRACTIVITY>
283.40920000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S,6S)-2-{[(2S,3R,4S,5S)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       9.425  -1.819   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.962  -1.730   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.807  -3.018   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.345  -2.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.037  -1.554   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.192  -0.267   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.654  -0.355   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.884   1.109   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.039   2.396   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.732   3.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.887   5.059   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.349   4.971   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.657   3.596   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.502   2.308   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.809   0.933   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.272   0.844   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.579  -0.531   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.042  -0.619   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.197   0.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.660   0.580   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.991  -0.825   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.462  -0.971   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.645   0.344   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.104   0.408   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.026  -0.754   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.528  -0.382   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.918   1.109   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.760   2.183   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.107   1.974   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.586   2.673   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.291   1.874   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.814   1.868   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.507   3.243   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.044   3.331   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.889   2.044   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.427   2.132   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.393   3.672   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.684   3.021   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.009   3.180   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.572   3.719   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.068   3.529   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.396   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.508   0.475   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.142  -1.021   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.987   0.905   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.042  -1.864   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.347  -2.260   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.505  -0.707   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.579   6.435   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      15.269   3.860   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      15.962   5.235   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.499   5.323   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.192   6.699   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.347   7.986   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.809   7.898   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      15.117   6.523   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      14.964   9.186   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      15.657  10.561   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      14.812  11.849   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.504  13.224   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.659  14.512   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.121  14.424   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.429  13.048   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      13.274  11.761   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      10.892  12.960   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      10.047  14.248   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      12.276  15.711   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      15.351  15.887   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      17.041  13.312   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      18.039   9.362   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      19.729   6.787   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      18.344   4.036   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      19.882   4.124   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      20.727   2.837   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      22.264   2.925   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      22.957   4.300   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      22.112   5.588   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      20.574   5.500   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      24.494   4.388   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      23.109   1.637   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      20.034   1.461   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      15.574  -1.466   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      14.190  -4.217   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      11.115  -4.393   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   84                                                  
CONECT    4    3    5   83                                                  
CONECT    5    4    6   82                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   50                                                  
CONECT   11   10   12   49                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   35   48                                             
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   46   47                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   42                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24   30   41                                             
CONECT   30   29   31                                                       
CONECT   31   30   23   32   40                                             
CONECT   32   31   20   33   39                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   19   36                                                  
CONECT   36   35   16   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   32                                                            
CONECT   40   31   41                                                       
CONECT   41   40   29                                                       
CONECT   42   27   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   25                                                            
CONECT   47   25                                                            
CONECT   48   19                                                            
CONECT   49   11                                                            
CONECT   50   10   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53   72                                                  
CONECT   53   52   54   71                                                  
CONECT   54   53   55   70                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55   51                                                       
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61   69                                                  
CONECT   61   60   62   68                                                  
CONECT   62   61   63   67                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63   59                                                       
CONECT   65   63   66                                                       
CONECT   66   65                                                            
CONECT   67   62                                                            
CONECT   68   61                                                            
CONECT   69   60                                                            
CONECT   70   54                                                            
CONECT   71   53                                                            
CONECT   72   52   73                                                       
CONECT   73   72   74   78                                                  
CONECT   74   73   75   81                                                  
CONECT   75   74   76   80                                                  
CONECT   76   75   77   79                                                  
CONECT   77   76   78                                                       
CONECT   78   77   73                                                       
CONECT   79   76                                                            
CONECT   80   75                                                            
CONECT   81   74                                                            
CONECT   82    5                                                            
CONECT   83    4                                                            
CONECT   84    3                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  188    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₉₄O₂₆

Average Mass

1207.3640 Da

Monoisotopic Mass

1206.60333 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6[C@@]7(C[C@@]54CO7)O[C@H](C[C@]6(C)O)C=C(C)C)C3(C)C)OC[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,33-,34+,35-,36+,37+,38+,39-,40-,41+,42+,43-,44-,45+,46+,47-,48+,49-,50-,51-,52-,54-,55+,56-,57-,58+/m0/s1

InChI Key

KVKRFLVYJLIZFD-SWCBQSDFSA-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
Oligosaccharide
Steroid
Naphthopyran
O-glycosyl compound
Glycosyl compound
Naphthalene
Ketal
Pyran
Oxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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

C00051052

Chemspider ID

32697063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92043344

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Jujuboside D (NP0140579)

MOL for NP0140579 (Jujuboside D)

3D MOL for NP0140579 (Jujuboside D)

3D SDF for NP0140579 (Jujuboside D)

3D-SDF for NP0140579 (Jujuboside D)

PDB for NP0140579 (Jujuboside D)

3D PDB for NP0140579 (Jujuboside D)

SMILES for NP0140579 (Jujuboside D)

INCHI for NP0140579 (Jujuboside D)

Structure for NP0140579 (Jujuboside D)

3D Structure for NP0140579 (Jujuboside D)