NP-MRD: Showing NP-Card for Achlioniceoside A3 (NP0081318)

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Record Information

Version

2.0

Created at

2022-04-29 02:16:55 UTC

Updated at

2022-04-29 02:16:55 UTC

NP-MRD ID

NP0081318

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Achlioniceoside A3

Description

{[(2R,3R,4S,5R,6R)-6-{[(3R,4S,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,6S,9R,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-11-en-16-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}sulfonic acid belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups. Achlioniceoside A3 is found in Achlionice violaecuspidata and Rhipidothuria racovitzai. Based on a literature review very few articles have been published on {[(2R,3R,4S,5R,6R)-6-{[(3R,4S,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,6S,9R,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-11-en-16-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204162D          

 96105  0  0  1  0            999 V2000
    1.1483   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    1.3732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5037    1.4738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0072    0.8150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3294    0.0555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1671   -0.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729    1.0836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7584    1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306    2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    0.4248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7963   -0.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -0.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    0.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467   -0.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031    1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519    0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287    2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    1.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    1.1719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4637    0.5131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7860   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014    0.3119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7791    1.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    1.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    0.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425   -0.5482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3836   -1.4082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0613   -0.6488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5579    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8733    0.5682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6921    0.4676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0144   -0.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5178   -0.9507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6990   -0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8401   -1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332   -0.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298    0.2664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0075    1.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    1.6847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3229    1.5840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6452    0.8246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.2760    1.9410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7794    1.2822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1017    0.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0948    1.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5914    2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4503    3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8126    3.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3092    4.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8195    2.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6784    3.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2093   -2.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3974   -4.0436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0820   -4.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -4.5012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -3.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -5.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -4.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231   -5.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8539   -4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  6  0  0  0
 13 14  2  0  0  0  0
 11 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 11 22  1  6  0  0  0
  4 23  1  6  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
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  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 82 95  1  6  0  0  0
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M  END

     RDKit          3D

190199  0  0  0  0  0  0  0  0999 V2000
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 80168  1  1
 81169  1  0
M  END


  Mrv1652304292204162D          

 96105  0  0  1  0            999 V2000
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    0.0072    0.8150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.2694    0.4248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 27 96  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0081318

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6C5=C[C@H](O)[C@@]57[C@H](CC[C@@]65C)[C@](C)(CCC(=O)C(C)=C)OC7=O)C4(C)C)O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C60H94O34S2/c1-23(2)27(62)12-17-59(8)33-13-16-58(7)25-10-11-32-56(4,5)35(14-15-57(32,6)26(25)18-34(63)60(33,58)55(74)94-59)90-54-49(39(67)29(20-82-54)87-51-42(70)40(68)36(64)30(88-51)21-83-95(75,76)77)93-50-43(71)41(69)46(24(3)85-50)91-53-45(73)48(38(66)31(89-53)22-84-96(78,79)80)92-52-44(72)47(81-9)37(65)28(19-61)86-52/h18,24-25,28-54,61,63-73H,1,10-17,19-22H2,2-9H3,(H,75,76,77)(H,78,79,80)/t24-,25-,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+,53+,54+,57-,58+,59+,60-/m1/s1

> <INCHI_KEY>
XMANEHWCOFYLNX-MZUBLDLASA-N

> <FORMULA>
C60H94O34S2

> <MOLECULAR_WEIGHT>
1423.5

> <EXACT_MASS>
1422.506792455

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
190

> <JCHEM_AVERAGE_POLARIZABILITY>
141.12767965954333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R,6S)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-{[(2S,3R,4S,5R)-4-hydroxy-2-{[(1S,2S,5S,6S,9R,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-5.52874907690492

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.7035656854900125

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.309123137853372

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6833711457206526

> <JCHEM_POLAR_SURFACE_AREA>
514.8600000000001

> <JCHEM_REFRACTIVITY>
314.99569999999983

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6S)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-{[(2S,3R,4S,5R)-4-hydroxy-2-{[(1S,2S,5S,6S,9R,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       2.143  -0.084   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.070   1.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.469   2.563   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.940   2.751   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.013   1.521   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.615   0.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.312  -1.126   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.443   2.023   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.416   3.563   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.057   4.013   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.370   0.793   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.486  -0.469   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.014  -0.018   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.216  -0.945   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.724   0.061   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.036   0.868   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.391   0.135   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.434  -1.404   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.702   0.942   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.659   2.482   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.057   0.210   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.698   1.572   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.734   4.071   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.396   3.793   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.924   3.605   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.526   2.188   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.599   0.958   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.200  -0.460   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.729  -0.648   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.656   0.582   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.054   2.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.450   2.651   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.295   3.521   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.184   0.394   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.786  -1.023   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.859  -2.253   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.461  -3.671   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.989  -3.859   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.916  -2.629   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.314  -1.211   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.241   0.019   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.770  -0.169   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.697   1.061   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.225   0.873   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.827  -0.545   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.900  -1.775   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.371  -1.587   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.502  -3.192   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      18.355  -0.733   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      19.282   0.497   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      18.681   1.915   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      19.608   3.145   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.136   2.957   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.738   1.539   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.811   0.309   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      21.412  -1.108   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      23.266   1.351   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      24.193   2.581   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      23.592   3.999   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      24.518   5.229   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      26.047   5.041   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      26.649   3.623   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      25.722   2.393   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      26.323   0.976   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      28.177   3.435   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      29.104   4.665   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      26.974   6.271   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      23.917   6.646   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      24.844   7.876   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      22.063   4.187   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      19.006   4.562   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      19.933   5.792   0.000  0.00  0.00           O+0
HETATM   73  S   UNK     0      19.331   7.210   0.000  0.00  0.00           S+0
HETATM   74  O   UNK     0      17.914   6.608   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      18.730   8.627   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      20.749   7.811   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      17.152   2.103   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      14.095   2.478   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      13.445  -2.817   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      11.591  -5.276   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      10.664  -6.506   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      11.265  -7.924   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      10.339  -9.153   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       8.810  -8.966   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       8.208  -7.548   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0       9.135  -6.318   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0       6.680  -7.360   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0       5.753  -8.590   0.000  0.00  0.00           O+0
HETATM   89  S   UNK     0       4.225  -8.402   0.000  0.00  0.00           S+0
HETATM   90  O   UNK     0       4.412  -6.874   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0       4.037  -9.931   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       2.696  -8.214   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       7.883 -10.195   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      10.940 -10.571   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      12.794  -8.111   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0       3.672  -0.272   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5   10   23                                             
CONECT    5    4    6    8   13                                             
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   15   22                                             
CONECT   12   11   13                                                       
CONECT   13   12    5   14                                                  
CONECT   14   13                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   11                                                            
CONECT   23    4                                                            
CONECT   24    3   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26    2   28   96                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   26   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   80                                                  
CONECT   39   38   40   79                                                  
CONECT   40   39   35   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   78                                                  
CONECT   44   43   45   77                                                  
CONECT   45   44   46   49                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46   42                                                       
CONECT   48   46                                                            
CONECT   49   45   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   71                                                  
CONECT   53   52   54   70                                                  
CONECT   54   53   55   57                                                  
CONECT   55   54   50   56                                                  
CONECT   56   55                                                            
CONECT   57   54   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   68                                                  
CONECT   61   60   62   67                                                  
CONECT   62   61   63   65                                                  
CONECT   63   62   58   64                                                  
CONECT   64   63                                                            
CONECT   65   62   66                                                       
CONECT   66   65                                                            
CONECT   67   61                                                            
CONECT   68   60   69                                                       
CONECT   69   68                                                            
CONECT   70   53                                                            
CONECT   71   52   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74   75   76                                             
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   73                                                            
CONECT   77   44                                                            
CONECT   78   43                                                            
CONECT   79   39                                                            
CONECT   80   38   81                                                       
CONECT   81   80   82   86                                                  
CONECT   82   81   83   95                                                  
CONECT   83   82   84   94                                                  
CONECT   84   83   85   93                                                  
CONECT   85   84   86   87                                                  
CONECT   86   85   81                                                       
CONECT   87   85   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90   91   92                                             
CONECT   90   89                                                            
CONECT   91   89                                                            
CONECT   92   89                                                            
CONECT   93   84                                                            
CONECT   94   83                                                            
CONECT   95   82                                                            
CONECT   96   27                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  210    0
END

View in JSmol

Synonyms

Value	Source
{[(2R,3R,4S,5R,6R)-6-{[(3R,4S,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,6S,9R,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-11-en-16-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}sulfonate	Generator
{[(2R,3R,4S,5R,6R)-6-{[(3R,4S,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulphooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,6S,9R,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-11-en-16-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}sulphonate	Generator
{[(2R,3R,4S,5R,6R)-6-{[(3R,4S,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulphooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,6S,9R,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-11-en-16-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₆₀H₉₄O₃₄S₂

Average Mass

1423.5000 Da

Monoisotopic Mass

1422.50679 Da

IUPAC Name

{[(2R,3R,4S,5R,6S)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-{[(2S,3R,4S,5R)-4-hydroxy-2-{[(1S,2S,5S,6S,9R,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}sulfonic acid

Traditional Name

[(2R,3R,4S,5R,6S)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-{[(2S,3R,4S,5R)-4-hydroxy-2-{[(1S,2S,5S,6S,9R,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6C5=C[C@H](O)[C@@]57[C@H](CC[C@@]65C)[C@](C)(CCC(=O)C(C)=C)OC7=O)C4(C)C)O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C60H94O34S2/c1-23(2)27(62)12-17-59(8)33-13-16-58(7)25-10-11-32-56(4,5)35(14-15-57(32,6)26(25)18-34(63)60(33,58)55(74)94-59)90-54-49(39(67)29(20-82-54)87-51-42(70)40(68)36(64)30(88-51)21-83-95(75,76)77)93-50-43(71)41(69)46(24(3)85-50)91-53-45(73)48(38(66)31(89-53)22-84-96(78,79)80)92-52-44(72)47(81-9)37(65)28(19-61)86-52/h18,24-25,28-54,61,63-73H,1,10-17,19-22H2,2-9H3,(H,75,76,77)(H,78,79,80)/t24-,25-,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+,53+,54+,57-,58+,59+,60-/m1/s1

InChI Key

XMANEHWCOFYLNX-MZUBLDLASA-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
Achlionice violaecuspidata	Animalia	KNApSAcK
Rhipidothuria racovitzai	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharide sulfates

Alternative Parents

Substituents

Oligosaccharide sulfate
Triterpenoid
Steroidal glycoside
Steroid lactone
Hydroxysteroid
12-hydroxysteroid
Steroid
O-glycosyl compound
Glycosyl compound
Alpha-branched alpha,beta-unsaturated-ketone
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Gamma butyrolactone
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Organic sulfuric acid or derivatives
Enone
Acryloyl-group
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
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	0.33	ALOGPS
logP	-5.5	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	514.86 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	315 m³·mol⁻¹	ChemAxon
Polarizability	141.13 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163106578

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Achlioniceoside A3 (NP0081318)

MOL for NP0081318 (Achlioniceoside A3)

3D MOL for NP0081318 (Achlioniceoside A3)

3D SDF for NP0081318 (Achlioniceoside A3)

3D-SDF for NP0081318 (Achlioniceoside A3)

PDB for NP0081318 (Achlioniceoside A3)

3D PDB for NP0081318 (Achlioniceoside A3)

SMILES for NP0081318 (Achlioniceoside A3)

INCHI for NP0081318 (Achlioniceoside A3)

Structure for NP0081318 (Achlioniceoside A3)

3D Structure for NP0081318 (Achlioniceoside A3)