NP-MRD: Showing NP-Card for Liouvilloside A2 (NP0076783)

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Record Information

Version

2.0

Created at

2022-04-28 21:58:28 UTC

Updated at

2022-04-28 21:58:28 UTC

NP-MRD ID

NP0076783

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Liouvilloside A2

Description

[(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5S,6S,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-1(20)-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic 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. Liouvilloside A2 is found in Staurocucumis liouviellei and Staurocucumis liouvillei. Based on a literature review very few articles have been published on [(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5S,6S,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-1(20)-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223582D          

 83 91  0  0  1  0            999 V2000
    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
    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
    1.6448    0.6137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3226    1.3732    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
    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  2  0  0  0  0  0  0  0  0  0
    0.3294    0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -0.0451    0.0000 C   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
   -1.4172    2.4051    0.0000 O   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
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    0.6515   -0.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1262    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9082    1.8862    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
    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
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    6.5579    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767   -0.0906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8733    0.5682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.0144   -0.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.8332   -0.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3229    1.5840    0.0000 C   0  0  2  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
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   12.8126    3.5605    0.0000 C   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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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 19 29  1  6  0  0  0
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  5 31  1  1  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  2 34  1  1  0  0  0
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M  END

     RDKit          3D

167175  0  0  0  0  0  0  0  0999 V2000
   15.9592    1.2497   -1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8535    1.0990   -2.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7330    1.7908   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4952    2.1394    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5061    1.0313    0.4494 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1194   -0.1971    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8998    0.7012   -0.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7272    0.7648   -1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7232   -3.0693   -1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9677    1.6773   -1.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0219    2.2849   -0.5764 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282223582D          

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    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
   11.1486    0.1658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4709   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4640    0.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9606    1.3828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6383    2.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1349    2.8011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9537    2.7005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   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
   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
   10.3561    3.8624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5966    3.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0338    4.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1155    4.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1887    1.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510    1.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024   -1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -2.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128   -3.4854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3716   -3.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -2.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162   -4.1442    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
  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
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  1  1  0  0  0
 21 22  2  0  0  0  0
 19 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 19 29  1  6  0  0  0
 11 30  1  6  0  0  0
  5 31  1  1  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  2 34  1  1  0  0  0
 35 34  1  1  0  0  0
 35 36  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
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  6  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
 46 48  1  1  0  0  0
 45 49  1  6  0  0  0
 50 49  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 50 55  1  0  0  0  0
 55 56  1  1  0  0  0
 54 57  1  6  0  0  0
 58 57  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 58 63  1  0  0  0  0
 63 64  1  1  0  0  0
 62 65  1  6  0  0  0
 65 66  1  0  0  0  0
 61 67  1  1  0  0  0
 60 68  1  6  0  0  0
 53 69  1  1  0  0  0
 52 70  1  6  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 72 74  2  0  0  0  0
 72 75  1  0  0  0  0
 44 76  1  1  0  0  0
 43 77  1  6  0  0  0
 39 78  1  1  0  0  0
 38 79  1  6  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  2  0  0  0  0
 80 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076783

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O)[C@@H](C)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]6CC[C@]78[C@H](C(=O)C[C@@]7(C)C6=CC[C@H]5C4(C)C)[C@](C)(CCCC(C)=C)OC8=O)OS(O)(=O)=O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H84O27S2/c1-23(2)12-11-17-53(9)44-28(55)20-52(8)27-13-14-31-50(5,6)32(16-18-51(31,7)26(27)15-19-54(44,52)49(63)80-53)76-48-43(35(58)30(21-71-48)81-83(67,68)69)79-45-37(60)36(59)40(25(4)74-45)77-47-39(62)42(34(57)29(75-47)22-72-82(64,65)66)78-46-38(61)41(70-10)33(56)24(3)73-46/h13,24-26,29-48,56-62H,1,11-12,14-22H2,2-10H3,(H,64,65,66)(H,67,68,69)/t24-,25-,26+,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,51-,52+,53+,54-/m1/s1

> <INCHI_KEY>
LEJAPDCBINUDNL-UNYCLUPNSA-N

> <FORMULA>
C54H84O27S2

> <MOLECULAR_WEIGHT>
1229.36

> <EXACT_MASS>
1228.464139793

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
167

> <JCHEM_AVERAGE_POLARIZABILITY>
125.42970496994675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5S,6S,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-1.8148814964059228

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.7041559615443314

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3096169912729367

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6569748793867234

> <JCHEM_POLAR_SURFACE_AREA>
395.25000000000006

> <JCHEM_REFRACTIVITY>
279.57429999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5S,6S,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.729  -0.648   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.656   0.582   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.054   2.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.526   2.188   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.599   0.958   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.200  -0.460   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.070   1.146   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.469   2.563   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.396   3.793   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   3.605   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.940   2.751   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.013   1.521   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.615   0.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.143  -0.084   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.443   2.023   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.416   3.563   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.645   4.489   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.057   4.013   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.370   0.793   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.486  -0.469   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.014  -0.018   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.216  -0.945   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.724   0.061   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.036   0.868   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.391   0.135   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.702   0.942   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.057   0.210   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.659   2.482   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.698   1.572   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.734   4.071   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.672  -0.272   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.295   3.521   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.450   2.651   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      22.063   4.187   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      19.006   4.562   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      19.933   5.792   0.000  0.00  0.00           O+0
HETATM   72  S   UNK     0      19.331   7.210   0.000  0.00  0.00           S+0
HETATM   73  O   UNK     0      17.914   6.608   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      18.730   8.627   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      20.749   7.811   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      17.152   2.103   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      14.095   2.478   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      13.445  -2.817   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      11.591  -5.276   0.000  0.00  0.00           O+0
HETATM   80  S   UNK     0      10.664  -6.506   0.000  0.00  0.00           S+0
HETATM   81  O   UNK     0      11.894  -7.433   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       9.434  -5.579   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       9.737  -7.736   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4   32   33                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   31                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   30                                             
CONECT   12   11   13   15   21                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11                                                       
CONECT   19   15   20   23   29                                             
CONECT   20   19   21                                                       
CONECT   21   20   12   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   19                                                            
CONECT   30   11                                                            
CONECT   31    5                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    2   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   79                                                  
CONECT   39   38   40   78                                                  
CONECT   40   39   35   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   77                                                  
CONECT   44   43   45   76                                                  
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   70                                                  
CONECT   53   52   54   69                                                  
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                                                            
CONECT   69   53                                                            
CONECT   70   52   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   74   75                                             
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   72                                                            
CONECT   76   44                                                            
CONECT   77   43                                                            
CONECT   78   39                                                            
CONECT   79   38   80                                                       
CONECT   80   79   81   82   83                                             
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   80                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  182    0
END

View in JSmol

Synonyms

Value	Source
[(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5S,6S,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-1(20)-en-16-yl]oxy}oxan-3-yl]oxidanesulfonate	Generator
[(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulphooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5S,6S,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-1(20)-en-16-yl]oxy}oxan-3-yl]oxidanesulphonate	Generator
[(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulphooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5S,6S,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-1(20)-en-16-yl]oxy}oxan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₅₄H₈₄O₂₇S₂

Average Mass

1229.3600 Da

Monoisotopic Mass

1228.46414 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O)[C@@H](C)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]6CC[C@]78[C@H](C(=O)C[C@@]7(C)C6=CC[C@H]5C4(C)C)[C@](C)(CCCC(C)=C)OC8=O)OS(O)(=O)=O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C54H84O27S2/c1-23(2)12-11-17-53(9)44-28(55)20-52(8)27-13-14-31-50(5,6)32(16-18-51(31,7)26(27)15-19-54(44,52)49(63)80-53)76-48-43(35(58)30(21-71-48)81-83(67,68)69)79-45-37(60)36(59)40(25(4)74-45)77-47-39(62)42(34(57)29(75-47)22-72-82(64,65)66)78-46-38(61)41(70-10)33(56)24(3)73-46/h13,24-26,29-48,56-62H,1,11-12,14-22H2,2-10H3,(H,64,65,66)(H,67,68,69)/t24-,25-,26+,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,51-,52+,53+,54-/m1/s1

InChI Key

LEJAPDCBINUDNL-UNYCLUPNSA-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
Staurocucumis liouviellei	-	KNApSAcK
Staurocucumis liouvillei	-	KNApSAcK

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
Oxosteroid
16-oxosteroid
Steroid
O-glycosyl compound
Glycosyl compound
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Gamma butyrolactone
Tetrahydrofuran
Organic sulfuric acid or derivatives
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
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	0.54	ALOGPS
logP	-1.8	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	395.25 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	279.57 m³·mol⁻¹	ChemAxon
Polarizability	125.43 Å³	ChemAxon
Number of Rings	9	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

102521272

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Liouvilloside A2 (NP0076783)

MOL for NP0076783 (Liouvilloside A2)

3D MOL for NP0076783 (Liouvilloside A2)

3D SDF for NP0076783 (Liouvilloside A2)

3D-SDF for NP0076783 (Liouvilloside A2)

PDB for NP0076783 (Liouvilloside A2)

3D PDB for NP0076783 (Liouvilloside A2)

SMILES for NP0076783 (Liouvilloside A2)

INCHI for NP0076783 (Liouvilloside A2)

Structure for NP0076783 (Liouvilloside A2)

3D Structure for NP0076783 (Liouvilloside A2)