NP-MRD: Showing NP-Card for Pervicoside C (NP0078046)

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Record Information

Version

2.0

Created at

2022-04-28 23:11:03 UTC

Updated at

2022-04-28 23:11:03 UTC

NP-MRD ID

NP0078046

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pervicoside C

Description

[(3S,4R,5S,6R)-5-{[(2S,3S,4R,5S,6R)-5-{[(2S,3S,4S,5S,6R)-4-{[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1R,2R,5R,6R,9R,10S,13R,16R,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-11-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Pervicoside C is found in Holothuria fuscocinerea. Based on a literature review very few articles have been published on [(3S,4R,5S,6R)-5-{[(2S,3S,4R,5S,6R)-5-{[(2S,3S,4S,5S,6R)-4-{[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1R,2R,5R,6R,9R,10S,13R,16R,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-11-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201112D          

 80 88  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
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    0.5037    1.4738    0.0000 C   0  0  2  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
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   -0.7729    1.0836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0306    2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8191    2.0320    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
    4.9202    0.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7459   -1.2070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9271   -1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  3  2  1  1  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  6  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  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  6  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  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
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 39 40  1  6  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  6  0  0  0
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 50 51  1  0  0  0  0
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 26 80  1  6  0  0  0
M  END

     RDKit          3D

168176  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292201112D          

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    0.6254   -4.2999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1934   -4.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5157   -3.4398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0191   -2.7810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7997   -2.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -3.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -4.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -5.6176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8642   -6.2764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5420   -7.0358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2769   -7.1365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7734   -6.4776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4512   -5.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -6.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -7.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -7.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385   -7.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -8.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -6.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -5.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   -3.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716   -2.6253    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
    5.0539   -2.9888    0.0000 O   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
    5.2162   -4.1442    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  1  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  6  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  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  6  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  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
 34 39  1  0  0  0  0
 39 40  1  6  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  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
 41 46  1  0  0  0  0
 46 47  1  6  0  0  0
 45 48  1  6  0  0  0
 44 49  1  1  0  0  0
 50 49  1  1  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
 54 56  1  1  0  0  0
 56 57  1  0  0  0  0
 53 58  1  1  0  0  0
 52 59  1  1  0  0  0
 60 59  1  6  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 60 65  1  0  0  0  0
 64 66  1  1  0  0  0
 66 67  1  0  0  0  0
 63 68  1  6  0  0  0
 62 69  1  1  0  0  0
 69 70  1  0  0  0  0
 61 71  1  6  0  0  0
 51 72  1  1  0  0  0
 43 73  1  6  0  0  0
 38 74  1  6  0  0  0
 37 75  1  6  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 76 78  2  0  0  0  0
 76 79  1  0  0  0  0
 26 80  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0078046

> <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](CO)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)(CCCC(C)C)OC7=O)C4(C)C)OS(O)(=O)=O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H88O25S/c1-23(2)11-10-16-53(8)31-14-18-52(7)25-12-13-30-50(4,5)33(15-17-51(30,6)26(25)19-32(57)54(31,52)49(65)78-53)74-48-44(36(60)29(22-70-48)79-80(66,67)68)77-45-38(62)37(61)41(24(3)71-45)75-47-40(64)43(35(59)28(21-56)73-47)76-46-39(63)42(69-9)34(58)27(20-55)72-46/h19,23-25,27-48,55-64H,10-18,20-22H2,1-9H3,(H,66,67,68)/t24-,25+,27+,28-,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>
FMQJIWOTKWVBDM-STOXOFDASA-N

> <FORMULA>
C54H88O25S

> <MOLECULAR_WEIGHT>
1169.33

> <EXACT_MASS>
1168.533539508

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
168

> <JCHEM_AVERAGE_POLARIZABILITY>
121.42404896894902

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
-0.9158111890711924

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.770995562240122

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9684289536068746

> <JCHEM_PKA_STRONGEST_BASIC>
-3.652283547907394

> <JCHEM_POLAR_SURFACE_AREA>
375.27

> <JCHEM_REFRACTIVITY>
272.11990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4R,5S,6R)-5-{[(2S,3S,4R,5S,6R)-5-{[(2S,3S,4S,5S,6R)-4-{[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1R,2R,5R,6R,9R,10S,13R,16R,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic 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  C   UNK     0      -7.702   0.942   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.057   0.210   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      -3.698   1.572   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.734   4.071   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.396   3.793   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.924   3.605   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.526   2.188   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.599   0.958   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.200  -0.460   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.729  -0.648   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.656   0.582   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.054   2.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.450   2.651   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  O   UNK     0       9.184   0.394   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.786  -1.023   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.314  -1.211   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.916  -2.629   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.989  -3.859   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.461  -3.671   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.859  -2.253   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.331  -2.065   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.404  -3.295   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.005  -4.713   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.078  -5.943   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.550  -5.755   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.948  -4.337   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.875  -3.107   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.274  -1.690   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.420  -4.149   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       3.623  -6.985   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.094  -6.797   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.167  -8.027   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.361  -7.839   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.963  -6.421   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.036  -5.191   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.493  -5.379   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.637  -3.774   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.290  -2.544   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.491  -6.233   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -1.288  -9.068   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -0.686 -10.486   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.613 -11.716   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.012 -13.134   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.517 -13.321   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.444 -12.092   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       0.842 -10.674   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       2.972 -12.279   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       3.574 -13.697   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       1.118 -14.739   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -1.939 -14.363   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -1.337 -15.781   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -3.142 -11.528   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       1.769  -9.444   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       6.680  -7.360   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       8.534  -4.901   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      11.591  -5.276   0.000  0.00  0.00           O+0
HETATM   76  S   UNK     0      10.664  -6.506   0.000  0.00  0.00           S+0
HETATM   77  O   UNK     0       9.434  -5.579   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      11.894  -7.433   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       9.737  -7.736   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       3.672  -0.272   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   26                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5   10   22                                             
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   21                                             
CONECT   12   11   13                                                       
CONECT   13   12    5   14                                                  
CONECT   14   13                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   11                                                            
CONECT   22    4                                                            
CONECT   23    3   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25    2   27   80                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   25   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   75                                                  
CONECT   38   37   39   74                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   73                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45   41   47                                                  
CONECT   47   46                                                            
CONECT   48   45                                                            
CONECT   49   44   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52   72                                                  
CONECT   52   51   53   59                                                  
CONECT   53   52   54   58                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54   50                                                       
CONECT   56   54   57                                                       
CONECT   57   56                                                            
CONECT   58   53                                                            
CONECT   59   52   60                                                       
CONECT   60   59   61   65                                                  
CONECT   61   60   62   71                                                  
CONECT   62   61   63   69                                                  
CONECT   63   62   64   68                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64   60                                                       
CONECT   66   64   67                                                       
CONECT   67   66                                                            
CONECT   68   63                                                            
CONECT   69   62   70                                                       
CONECT   70   69                                                            
CONECT   71   61                                                            
CONECT   72   51                                                            
CONECT   73   43                                                            
CONECT   74   38                                                            
CONECT   75   37   76                                                       
CONECT   76   75   77   78   79                                             
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79   76                                                            
CONECT   80   26                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  176    0
END

View in JSmol

Synonyms

Value	Source
[(3S,4R,5S,6R)-5-{[(2S,3S,4R,5S,6R)-5-{[(2S,3S,4S,5S,6R)-4-{[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1R,2R,5R,6R,9R,10S,13R,16R,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-11-en-16-yl]oxy}oxan-3-yl]oxidanesulfonate	Generator
[(3S,4R,5S,6R)-5-{[(2S,3S,4R,5S,6R)-5-{[(2S,3S,4S,5S,6R)-4-{[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1R,2R,5R,6R,9R,10S,13R,16R,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-11-en-16-yl]oxy}oxan-3-yl]oxidanesulphonate	Generator
[(3S,4R,5S,6R)-5-{[(2S,3S,4R,5S,6R)-5-{[(2S,3S,4S,5S,6R)-4-{[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1R,2R,5R,6R,9R,10S,13R,16R,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-11-en-16-yl]oxy}oxan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₅₄H₈₈O₂₅S

Average Mass

1169.3300 Da

Monoisotopic Mass

1168.53354 Da

IUPAC Name

Traditional Name

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](CO)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)(CCCC(C)C)OC7=O)C4(C)C)OS(O)(=O)=O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H]1O

InChI Identifier

InChI=1S/C54H88O25S/c1-23(2)11-10-16-53(8)31-14-18-52(7)25-12-13-30-50(4,5)33(15-17-51(30,6)26(25)19-32(57)54(31,52)49(65)78-53)74-48-44(36(60)29(22-70-48)79-80(66,67)68)77-45-38(62)37(61)41(24(3)71-45)75-47-40(64)43(35(59)28(21-56)73-47)76-46-39(63)42(69-9)34(58)27(20-55)72-46/h19,23-25,27-48,55-64H,10-18,20-22H2,1-9H3,(H,66,67,68)/t24-,25+,27+,28-,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

FMQJIWOTKWVBDM-STOXOFDASA-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
Holothuria fuscocinerea	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroidal glycoside
Oligosaccharide
Steroid lactone
Hydroxysteroid
12-hydroxysteroid
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
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	1.84	ALOGPS
logP	-0.92	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	375.27 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	272.12 m³·mol⁻¹	ChemAxon
Polarizability	121.42 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

163104012

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pervicoside C (NP0078046)

MOL for NP0078046 (Pervicoside C)

3D MOL for NP0078046 (Pervicoside C)

3D SDF for NP0078046 (Pervicoside C)

3D-SDF for NP0078046 (Pervicoside C)

PDB for NP0078046 (Pervicoside C)

3D PDB for NP0078046 (Pervicoside C)

SMILES for NP0078046 (Pervicoside C)

INCHI for NP0078046 (Pervicoside C)

Structure for NP0078046 (Pervicoside C)

3D Structure for NP0078046 (Pervicoside C)