NP-MRD: Showing NP-Card for Asparagoside H (NP0085513)

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Record Information

Version

2.0

Created at

2022-04-29 06:00:50 UTC

Updated at

2022-04-29 06:00:50 UTC

NP-MRD ID

NP0085513

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asparagoside H

Description

Asparagoside H belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Asparagoside H is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, asparagoside H has been detected, but not quantified in, green vegetables. Asparagoside H is found in Asparagus officinalis . This could make asparagoside H a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241217472D          

 84 93  0  0  0  0            999 V2000
    1.7675    0.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327   -0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0548   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -2.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -1.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376   -1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0990   -3.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6419   -0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175    0.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2105    0.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5096   -0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
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 18 19  1  0  0  0  0
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 23 24  1  0  0  0  0
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M  END

     RDKit          3D

178187  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241217472D          

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   -4.2026   -2.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2952    0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3827   -0.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5856   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9589   -0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3278    3.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5553    3.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9217    3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0592    4.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203   -3.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0446   -3.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0597   -2.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7784   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7907   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5096   -0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7346   -4.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496   -3.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4739   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4821   -2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2050   -1.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4888    1.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1129    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8920    0.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0473    1.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152    2.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414    1.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078    2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480    3.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5145    3.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1775   -3.5979    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
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  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 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 49  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 51  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 64  1  0  0  0  0
 51 52  1  0  0  0  0
 52 57  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 77  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 76  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 79  1  0  0  0  0
 62 63  1  0  0  0  0
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 64 65  1  0  0  0  0
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 71 72  1  0  0  0  0
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 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C56H94O28/c1-21(19-74-49-42(69)38(65)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-53-45(72)48(83-51-43(70)39(66)37(64)31(16-58)78-51)47(33(18-60)80-53)82-52-44(71)40(67)46(32(17-59)79-52)81-50-41(68)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3

> <INCHI_KEY>
SXCDJKBVZMMBQG-UHFFFAOYSA-N

> <FORMULA>
C56H94O28

> <MOLECULAR_WEIGHT>
1215.3288

> <EXACT_MASS>
1214.593162424

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
127.58804924376287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-4.052661923333332

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.832081792334986

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.422821809653335

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216354120267

> <JCHEM_POLAR_SURFACE_AREA>
445.4400000000001

> <JCHEM_REFRACTIVITY>
279.03000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.299   1.408   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.794  -0.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.909  -1.306   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.836  -2.537   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.948  -3.797   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.478  -3.343   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.159  -4.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.190  -3.389   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.216  -1.842   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.108  -1.047   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.452  -1.803   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.591  -0.269   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.185  -5.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.136  -6.465   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.488  -5.718   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.804  -6.508   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.154  -5.759   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.179  -4.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.856  -3.417   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.506  -4.179   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.532  -2.632   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.290  -2.039   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.264  -0.500   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.798  -0.639   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.686   0.621   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.218   0.490   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.918  -0.885   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.564   1.011   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.056   1.778   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.593   1.696   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.432   2.989   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.966   2.909   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.807   4.199   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.347   4.117   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.183   5.405   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.195   4.438   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.734   4.358   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.573   5.646   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.110   5.567   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.946   6.857   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.875   7.024   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.467  -6.549   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.819  -5.800   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.845  -4.256   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.189  -3.512   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.212  -1.968   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -10.554  -1.224   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -9.109  -8.122   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.135  -6.588   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.485  -5.841   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.502  -4.302   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -12.257  -3.332   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -15.805   2.701   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -15.484   1.196   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -14.030   0.690   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -13.781  -0.952   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -12.293  -1.324   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -11.123  -0.315   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -9.666  -0.821   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -13.679   6.247   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -12.237   5.710   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -11.054   6.698   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -11.310   8.212   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -11.798  -6.631   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -13.150  -5.882   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -13.178  -4.338   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -14.520  -3.594   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -14.543  -2.050   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -15.885  -1.308   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -14.438  -8.212   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -14.466  -6.672   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -15.818  -5.923   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -15.833  -4.387   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0     -17.183  -3.638   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -10.246   2.201   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0     -11.411   1.198   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -12.865   1.701   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0     -13.155   3.209   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0     -11.975   4.194   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -10.531   3.663   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -9.348   4.651   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -9.610   6.164   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -8.427   7.150   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0     -17.131  -6.716   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    3    6   10   12                                             
CONECT   12   11                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    8   15   19   21                                             
CONECT   21   20                                                            
CONECT   22    4   23                                                       
CONECT   23    2   22   24   28                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   31   36   38                                                  
CONECT   38   37   39   41                                                  
CONECT   39   33   38   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   17   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   43   48   50                                                  
CONECT   50   49   51   64                                                  
CONECT   51   45   50   52                                                  
CONECT   52   51   57                                                       
CONECT   53   54                                                            
CONECT   54   53   55                                                       
CONECT   55   54   56   77                                                  
CONECT   56   55   57                                                       
CONECT   57   52   56   58                                                  
CONECT   58   57   59   76                                                  
CONECT   59   58                                                            
CONECT   60   61                                                            
CONECT   61   60   62   79                                                  
CONECT   62   61   63   82                                                  
CONECT   63   62                                                            
CONECT   64   50   65                                                       
CONECT   65   64   66   71                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   73                                                  
CONECT   68   67   69                                                       
CONECT   69   68                                                            
CONECT   70   71                                                            
CONECT   71   65   70   72                                                  
CONECT   72   71   73   84                                                  
CONECT   73   67   72   74                                                  
CONECT   74   73                                                            
CONECT   75   76                                                            
CONECT   76   58   75   77                                                  
CONECT   77   55   76   78                                                  
CONECT   78   77   79                                                       
CONECT   79   61   78   80                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   62   81   83                                                  
CONECT   83   82                                                            
CONECT   84   72                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  186    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₉₄O₂₈

Average Mass

1215.3288 Da

Monoisotopic Mass

1214.59316 Da

IUPAC Name

2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C56H94O28/c1-21(19-74-49-42(69)38(65)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-53-45(72)48(83-51-43(70)39(66)37(64)31(16-58)78-51)47(33(18-60)80-53)82-52-44(71)40(67)46(32(17-59)79-52)81-50-41(68)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3

InChI Key

SXCDJKBVZMMBQG-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Asparagus officinalis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Diterpene glycoside
Furostane-skeleton
Oligosaccharide
22-hydroxysteroid
Diterpenoid
Hydroxysteroid
Terpene glycoside
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Oxane
Fatty acyl
Tetrahydrofuran
Hemiacetal
Secondary alcohol
Oxacycle
Polyol
Organoheterocyclic compound
Acetal
Organooxygen compound
Hydrocarbon derivative
Primary alcohol
Organic oxygen 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
logP	-1.1	ALOGPS
logP	-4.1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	11.42	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	445.44 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	279.03 m³·mol⁻¹	ChemAxon
Polarizability	127.59 Å³	ChemAxon
Number of Rings	10	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

HMDB0030051

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001357

KNApSAcK ID

Not Available

Chemspider ID

2305846

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3042723

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Asparagoside H (NP0085513)

MOL for NP0085513 (Asparagoside H)

3D MOL for NP0085513 (Asparagoside H)

3D SDF for NP0085513 (Asparagoside H)

3D-SDF for NP0085513 (Asparagoside H)

PDB for NP0085513 (Asparagoside H)

3D PDB for NP0085513 (Asparagoside H)

SMILES for NP0085513 (Asparagoside H)

INCHI for NP0085513 (Asparagoside H)

Structure for NP0085513 (Asparagoside H)

3D Structure for NP0085513 (Asparagoside H)