NP-MRD: Showing NP-Card for niga-ichigoside F1 23-sulfate ester (NP0034695)

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Record Information

Version

1.0

Created at

2021-06-20 18:21:06 UTC

Updated at

2021-06-30 00:05:15 UTC

NP-MRD ID

NP0034695

Secondary Accession Numbers

None

Natural Product Identification

Common Name

niga-ichigoside F1 23-sulfate ester

Provided By

JEOL Database JEOL Logo

Description

CHEMBL1078217 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. niga-ichigoside F1 23-sulfate ester is found in Melissa officinalis and Melissa officinalis. It was first documented in 2009 (Mencherini, T., et al.). Based on a literature review very few articles have been published on CHEMBL1078217.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120213D          

109114  0  0  0  0            999 V2000
    2.4863    0.2648   -6.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297    0.7626   -5.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1731    2.1242   -4.6408 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7706    2.0868   -3.2386 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7491    1.6154   -2.1719 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8302    2.8241   -1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    2.9133   -2.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6698    6.0637   -0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    7.3137   -0.4726 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1330    8.3816   -0.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5870    9.6668   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    7.2669    0.8147 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
    2.4863    0.2648   -6.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297    0.7626   -5.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7491    1.6154   -2.1719 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120213D          

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M  END
> <DATABASE_ID>
NP0034695

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])O[S](=O)(=O)O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O14S/c1-18-9-12-36(30(43)50-29-26(41)25(40)24(39)21(16-37)49-29)14-13-33(4)19(27(36)35(18,6)44)7-8-23-31(2)15-20(38)28(42)32(3,17-48-51(45,46)47)22(31)10-11-34(23,33)5/h7,18,20-29,37-42,44H,8-17H2,1-6H3,(H,45,46,47)/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,31+,32+,33-,34-,35-,36+/m1/s1

> <INCHI_KEY>
XBNZAVUJFGQQSI-JVJIQXRHSA-N

> <FORMULA>
C36H58O14S

> <MOLECULAR_WEIGHT>
746.91

> <EXACT_MASS>
746.354727722

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
78.30150101075338

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-4-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
-0.5770103003214749

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.175762885239767

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.376303379614627

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936801758814

> <JCHEM_POLAR_SURFACE_AREA>
240.73999999999995

> <JCHEM_REFRACTIVITY>
180.86230000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
    2.4863    0.2648   -6.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297    0.7626   -5.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1731    2.1242   -4.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    2.0868   -3.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491    1.6154   -2.1719 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8302    2.8241   -1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    2.9133   -2.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085    3.8243   -1.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    4.9936   -0.9251 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6698    6.0637   -0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    7.3137   -0.4726 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1330    8.3816   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    9.6668   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    7.2669    0.8147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5921    8.4664    0.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    6.0621    0.7975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3350    5.8572    2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    4.7669    0.3753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0781    3.7461    0.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941    1.2791   -0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748   -0.2096   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -1.0590   -0.5573 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7717   -2.4680   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -0.4467   -1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.5520   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -1.2219   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967   -1.9397    0.7886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4030   -2.4258    2.1348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9960   -1.2495    2.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -3.3787    1.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -4.1623    2.9440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1226   -5.1038    2.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -4.9550    3.6813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6736   -5.6445    4.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -4.0830    4.1724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2842   -3.2032    5.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234   -5.0501    4.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -5.8500    3.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -6.6269    3.9779 S   0  0  1  0  0  6  0  0  0  0  0  0
    3.2263   -5.6588    4.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -7.5607    5.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241   -7.5237    2.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -3.2630    2.9366 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9229   -2.4208    3.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960   -1.9942    1.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -1.1887    0.9312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5022    0.2232    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710    0.4312   -2.7101 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4751   -0.2851   -3.9720 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5712   -1.4429   -4.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -0.8085   -3.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    0.1110   -6.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -0.6727   -6.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    0.9985   -7.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.9599   -5.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506    2.8513   -4.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    2.5208   -5.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    1.4367   -3.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    3.0881   -2.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    5.2457   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    7.5809   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507    8.1240    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    8.4321   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   10.2974   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305    7.2006    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    9.2165    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    6.2664    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231    5.0128    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    4.4433    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    3.4553   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    1.7428   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    1.7479   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -0.3177    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -0.5997   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -3.1712   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   -2.4308   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -2.9156   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -0.0697   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566   -1.9458   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339   -0.4530    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4566   -2.8872    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -1.5223    3.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -0.8749    3.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -0.3983    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -2.8165    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -4.0990    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860   -3.5149    3.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -4.5938    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -5.7398    3.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -6.0534    4.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -2.5021    5.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -2.6300    5.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -3.8151    6.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -4.4815    5.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943   -5.7189    5.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -8.2658    2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -4.0378    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -1.5490    3.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608   -3.0063    3.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436   -2.9178    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -1.4231    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790    0.8915    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    0.2059    2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    0.6949    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    0.8810   -3.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918   -1.9594   -5.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -2.2134   -3.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302   -1.0872   -4.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025   -1.4667   -4.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  1
 27 26  1  0
 28 29  1  1
 46 22  1  0
 46 47  1  1
 24 25  2  0
 49 50  1  0
 25 26  1  0
  5  6  1  1
 24 22  1  0
  2  1  1  0
 31 33  1  0
 49 51  1  1
 31 30  1  0
 22 23  1  6
 33 35  1  0
 31 32  1  0
 28 27  1  0
 35 37  1  0
 24 48  1  0
 37 38  1  0
 22 21  1  0
 39 38  1  6
 21 20  1  0
 39 42  1  0
 20  5  1  0
  6  8  1  0
 48  5  1  0
  6  7  2  0
 43 44  1  0
 39 40  2  0
 44 45  1  0
 39 41  2  0
 45 46  1  0
 27 46  1  0
 35 43  1  0
 28 30  1  0
 48 49  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 49  1  0
 28 43  1  0
  9 18  1  0
 18 16  1  0
 16 14  1  0
 14 11  1  0
 11 10  1  0
 10  9  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 33 34  1  0
 12 13  1  0
 11 12  1  0
  9  8  1  0
 31 87  1  1
 33 89  1  6
 30 85  1  0
 30 86  1  0
 43 97  1  6
 44 98  1  0
 44 99  1  0
 45100  1  0
 45101  1  0
 27 81  1  6
 25 78  1  0
 26 79  1  0
 26 80  1  0
 21 73  1  0
 21 74  1  0
 20 71  1  0
 20 72  1  0
 48105  1  6
  4 58  1  0
  4 59  1  0
  3 56  1  0
  3 57  1  0
  2 55  1  6
 34 90  1  0
 36 91  1  0
 36 92  1  0
 36 93  1  0
 29 82  1  0
 29 83  1  0
 29 84  1  0
 47102  1  0
 47103  1  0
 47104  1  0
 50106  1  0
 50107  1  0
 50108  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 51109  1  0
 23 75  1  0
 23 76  1  0
 23 77  1  0
 32 88  1  0
 37 94  1  0
 37 95  1  0
 42 96  1  0
  9 60  1  6
 14 65  1  1
 15 66  1  0
 16 67  1  6
 17 68  1  0
 18 69  1  1
 19 70  1  0
 12 62  1  0
 12 63  1  0
 11 61  1  6
 13 64  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.486   0.265  -6.299  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.630   0.763  -5.125  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.173   2.124  -4.641  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.771   2.087  -3.239  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.749   1.615  -2.172  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.830   2.824  -1.875  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.359   2.913  -2.159  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.508   3.824  -1.248  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.738   4.994  -0.925  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.670   6.064  -0.738  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.031   7.314  -0.473  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.133   8.382  -0.376  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.587   9.667  -0.094  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.185   7.267   0.815  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.592   8.466   0.937  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.764   6.062   0.798  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.335   5.857   2.103  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.064   4.767   0.375  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.078   3.746   0.296  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.494   1.279  -0.849  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.675  -0.210  -0.556  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.367  -1.059  -0.557  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.772  -2.468  -1.088  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.363  -0.447  -1.549  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.967  -0.552  -1.354  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.642  -1.222  -0.198  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.697  -1.940   0.789  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.403  -2.426   2.135  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.996  -1.250   2.951  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.579  -3.379   1.761  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.149  -4.162   2.944  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.123  -5.104   2.466  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.062  -4.955   3.681  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.674  -5.644   4.779  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.874  -4.083   4.172  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.284  -3.203   5.372  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.223  -5.050   4.722  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.764  -5.850   3.679  0.00  0.00           O+0
HETATM   39  S   UNK     0       2.155  -6.627   3.978  0.00  0.00           S+0
HETATM   40  O   UNK     0       3.226  -5.659   4.005  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.928  -7.561   5.057  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.324  -7.524   2.652  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.337  -3.263   2.937  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.923  -2.421   3.217  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.596  -1.994   1.909  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.688  -1.189   0.931  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.502   0.223   1.548  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.871   0.431  -2.710  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.475  -0.285  -3.972  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.571  -1.443  -4.438  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.768  -0.809  -3.670  0.00  0.00           O+0
HETATM   52  H   UNK     0       3.529   0.111  -6.001  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.105  -0.673  -6.712  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.480   0.999  -7.113  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.629   0.960  -5.535  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.351   2.851  -4.654  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.922   2.521  -5.337  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.654   1.437  -3.241  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.151   3.088  -2.999  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.083   5.246  -1.769  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.384   7.581  -1.319  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.851   8.124   0.412  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.688   8.432  -1.319  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.331  10.297  -0.119  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.831   7.201   1.699  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.022   9.216   0.785  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.613   6.266   0.133  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.823   5.013   2.039  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.618   4.443   1.171  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.167   3.455  -0.637  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.982   1.743  -0.002  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.488   1.748  -0.851  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.202  -0.318   0.398  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.384  -0.600  -1.296  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.937  -3.171  -1.129  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.169  -2.431  -2.103  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.571  -2.916  -0.491  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.653  -0.070  -2.050  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.357  -1.946  -0.607  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.234  -0.453   0.304  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.457  -2.887   0.289  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.916  -1.522   3.474  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.315  -0.875   3.717  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.275  -0.398   2.328  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.396  -2.817   1.290  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.251  -4.099   0.999  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.686  -3.515   3.643  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.816  -4.594   2.010  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.696  -5.740   3.006  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.478  -6.053   4.399  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.489  -2.502   5.646  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.193  -2.630   5.191  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.484  -3.815   6.260  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.025  -4.481   5.208  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.194  -5.719   5.484  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.691  -8.266   2.715  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.007  -4.038   2.226  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.705  -1.549   3.839  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.661  -3.006   3.774  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.944  -2.918   1.438  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.498  -1.423   2.156  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.079   0.892   0.907  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.011   0.206   2.517  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.469   0.695   1.746  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.037   0.881  -3.139  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.992  -1.959  -5.306  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.469  -2.213  -3.668  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.430  -1.087  -4.702  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.002  -1.467  -4.347  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3   49   55                                             
CONECT    3    4    2   56   57                                             
CONECT    4    5    3   58   59                                             
CONECT    5    6   20   48    4                                             
CONECT    6    5    8    7                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9   18   10    8   60                                             
CONECT   10   11    9                                                       
CONECT   11   14   10   12   61                                             
CONECT   12   13   11   62   63                                             
CONECT   13   12   64                                                       
CONECT   14   16   11   15   65                                             
CONECT   15   14   66                                                       
CONECT   16   18   14   17   67                                             
CONECT   17   16   68                                                       
CONECT   18    9   16   19   69                                             
CONECT   19   18   70                                                       
CONECT   20   21    5   71   72                                             
CONECT   21   22   20   73   74                                             
CONECT   22   46   24   23   21                                             
CONECT   23   22   75   76   77                                             
CONECT   24   25   22   48                                                  
CONECT   25   24   26   78                                                  
CONECT   26   27   25   79   80                                             
CONECT   27   26   28   46   81                                             
CONECT   28   29   27   30   43                                             
CONECT   29   28   82   83   84                                             
CONECT   30   31   28   85   86                                             
CONECT   31   33   30   32   87                                             
CONECT   32   31   88                                                       
CONECT   33   31   35   34   89                                             
CONECT   34   33   90                                                       
CONECT   35   36   33   37   43                                             
CONECT   36   35   91   92   93                                             
CONECT   37   35   38   94   95                                             
CONECT   38   37   39                                                       
CONECT   39   38   42   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   96                                                       
CONECT   43   44   35   28   97                                             
CONECT   44   43   45   98   99                                             
CONECT   45   44   46  100  101                                             
CONECT   46   22   47   45   27                                             
CONECT   47   46  102  103  104                                             
CONECT   48   24    5   49  105                                             
CONECT   49   50   51   48    2                                             
CONECT   50   49  106  107  108                                             
CONECT   51   49  109                                                       
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    9                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   36                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   47                                                            
CONECT  103   47                                                            
CONECT  104   47                                                            
CONECT  105   48                                                            
CONECT  106   50                                                            
CONECT  107   50                                                            
CONECT  108   50                                                            
CONECT  109   51                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  228    0
END

RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
    2.4863    0.2648   -6.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297    0.7626   -5.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1731    2.1242   -4.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    2.0868   -3.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491    1.6154   -2.1719 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8302    2.8241   -1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    2.9133   -2.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085    3.8243   -1.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6698    6.0637   -0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    7.3137   -0.4726 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2234   -5.0501    4.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9275   -7.5607    5.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241   -7.5237    2.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9229   -2.4208    3.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈O₁₄S

Average Mass

746.9100 Da

Monoisotopic Mass

746.35473 Da

IUPAC Name

{[(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-4-yl]methoxy}sulfonic acid

Traditional Name

[(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])O[S](=O)(=O)O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C36H58O14S/c1-18-9-12-36(30(43)50-29-26(41)25(40)24(39)21(16-37)49-29)14-13-33(4)19(27(36)35(18,6)44)7-8-23-31(2)15-20(38)28(42)32(3,17-48-51(45,46)47)22(31)10-11-34(23,33)5/h7,18,20-29,37-42,44H,8-17H2,1-6H3,(H,45,46,47)/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,31+,32+,33-,34-,35-,36+/m1/s1

InChI Key

XBNZAVUJFGQQSI-JVJIQXRHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Melissa officinalis	LOTUS Database	35616633
Melissa officinalis L.	JEOL database	Mencherini, T., et al, J. Nat. Prod. 72, 1512 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
12-hydroxysteroid
Hydroxysteroid
12-beta-hydroxysteroid
Steroid
Hexose monosaccharide
Sulfuric acid ester
Alkyl sulfate
Monosaccharide
Oxane
Sulfate-ester
Sulfuric acid monoester
Cyclic alcohol
Organic sulfuric acid or derivatives
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Primary 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	0.84	ALOGPS
logP	-0.58	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	240.74 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	180.86 m³·mol⁻¹	ChemAxon
Polarizability	78.3 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24655303

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44254605

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mencherini, T., et al. (2009). Mencherini, T., et al, J. Nat. Prod. 72, 1512 (2009). J. Nat. Prod..

Showing NP-Card for niga-ichigoside F1 23-sulfate ester (NP0034695)

MOL for NP0034695 (niga-ichigoside F1 23-sulfate ester)

3D MOL for NP0034695 (niga-ichigoside F1 23-sulfate ester)

3D SDF for NP0034695 (niga-ichigoside F1 23-sulfate ester)

3D-SDF for NP0034695 (niga-ichigoside F1 23-sulfate ester)

PDB for NP0034695 (niga-ichigoside F1 23-sulfate ester)

3D PDB for NP0034695 (niga-ichigoside F1 23-sulfate ester)

SMILES for NP0034695 (niga-ichigoside F1 23-sulfate ester)

INCHI for NP0034695 (niga-ichigoside F1 23-sulfate ester)

Structure for NP0034695 (niga-ichigoside F1 23-sulfate ester)

3D Structure for NP0034695 (niga-ichigoside F1 23-sulfate ester)