NP-MRD: Showing NP-Card for Colopsinol D (NP0072804)

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Record Information

Version

2.0

Created at

2022-04-28 18:05:35 UTC

Updated at

2022-04-28 18:05:35 UTC

NP-MRD ID

NP0072804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Colopsinol D

Description

[(2S,3S,4S,6R)-6-[(2S,5R)-5-[(4S,6S,17S,19E,21S,23E,27E)-32-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-4-hydroxy-17,21-dimethyl-2,10-dioxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dotriaconta-19,23,27-trien-1-yl]oxolan-2-yl]-4-hydroxy-2-[(2S)-2-hydroxypropyl]oxan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Colopsinol D is found in Amphidinium sp. Based on a literature review very few articles have been published on [(2S,3S,4S,6R)-6-[(2S,5R)-5-[(4S,6S,17S,19E,21S,23E,27E)-32-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-4-hydroxy-17,21-dimethyl-2,10-dioxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dotriaconta-19,23,27-trien-1-yl]oxolan-2-yl]-4-hydroxy-2-[(2S)-2-hydroxypropyl]oxan-3-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220052D          

 96101  0  0  1  0            999 V2000
    6.0018    3.8614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6784    3.3895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6081    2.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610    2.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1843    2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    3.5114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5780    3.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906    1.3954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4143    0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713    0.1657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7313   -0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   -1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313   -2.6407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1912   -3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -4.0439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9211   -4.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -4.5116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5709   -5.1353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7608   -4.9793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4907   -4.1998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0308   -3.5762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8409   -3.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -2.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -1.8611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1296   -1.7052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3996   -0.9257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1405   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9506   -0.4579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2207   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    0.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -0.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -2.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2207   -5.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -5.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   -3.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216   -3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617   -3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916   -2.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718   -3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119   -2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3220   -2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8621   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6722   -2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2123   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0225   -1.8611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5625   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6427   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4529   -2.3289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7229   -3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5330   -3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8031   -4.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6132   -4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8833   -4.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6934   -5.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9634   -5.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7736   -6.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0436   -6.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8538   -7.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1238   -7.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9339   -7.9416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7135   -7.6716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.5576   -8.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2536   -7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0637   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6038   -6.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3337   -5.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4139   -6.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9540   -6.1125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1099   -5.3024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.6500   -2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9929   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925   -2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0843    0.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    3.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4959    4.5615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8192    5.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2429    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3954    5.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188    5.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8674    5.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    4.4787    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
  6  7  1  6  0  0  0
  4  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  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  6  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
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M  END

     RDKit          3D

214219  0  0  0  0  0  0  0  0999 V2000
   -4.1405   -0.3271   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282220052D          

 96101  0  0  1  0            999 V2000
    6.0018    3.8614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6784    3.3895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6081    2.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610    2.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1843    2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    3.5114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5780    3.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906    1.3954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4143    0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713    0.1657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7313   -0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   -1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313   -2.6407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1912   -3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -4.0439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9211   -4.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -4.5116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5709   -5.1353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7608   -4.9793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4907   -4.1998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0308   -3.5762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9506   -2.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -1.8611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1296   -1.7052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3996   -0.9257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1405   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9506   -0.4579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 92  1  6  0  0  0
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 93 94  2  0  0  0  0
 93 95  2  0  0  0  0
 93 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)C[C@@H]1O[C@H](C[C@H](O)[C@@H]1OS(O)(=O)=O)[C@@H]1CC[C@H](CC(=O)C[C@@H](O)C[C@H](CCCC(=O)CCCCCC[C@H](C)C\C=C\[C@@H](C)C\C=C\CC\C=C\CCCC[C@@H]2O[C@H]2CCC(=C)C[C@@H]2O[C@H]2CCC=C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C71H118O24S/c1-6-7-30-55-58(91-55)36-46(4)32-34-56-54(90-56)31-20-14-12-10-8-9-11-13-17-23-44(2)25-21-26-45(3)24-18-15-16-19-27-48(74)28-22-29-51(89-71-68(83)66(81)64(79)62(94-71)43-87-70-67(82)65(80)63(78)61(42-72)93-70)39-49(75)38-50(76)40-52-33-35-57(88-52)59-41-53(77)69(95-96(84,85)86)60(92-59)37-47(5)73/h6,8,10,13,17,21,25,44-45,47,49,51-73,75,77-83H,1,4,7,9,11-12,14-16,18-20,22-24,26-43H2,2-3,5H3,(H,84,85,86)/b10-8+,17-13+,25-21+/t44-,45-,47-,49+,51-,52+,53-,54-,55-,56-,57-,58-,59+,60-,61+,62+,63+,64+,65-,66-,67+,68+,69-,70+,71+/m0/s1

> <INCHI_KEY>
SPWWTKVCQOETFN-OWWDDAIDSA-N

> <FORMULA>
C71H118O24S

> <MOLECULAR_WEIGHT>
1387.76

> <EXACT_MASS>
1386.773375854

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
214

> <JCHEM_AVERAGE_POLARIZABILITY>
155.9483142367088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3S,4S,6R)-6-[(2S,5R)-5-[(4S,6S,17S,19E,21S,23E,27E)-32-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-4-hydroxy-17,21-dimethyl-2,10-dioxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dotriaconta-19,23,27-trien-1-yl]oxolan-2-yl]-4-hydroxy-2-[(2S)-2-hydroxypropyl]oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
5.274691623889389

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.907905097391431

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.616703644680702

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2540432991551853

> <JCHEM_POLAR_SURFACE_AREA>
380.48

> <JCHEM_REFRACTIVITY>
358.13789999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4S,6R)-6-[(2S,5R)-5-[(4S,6S,17S,19E,21S,23E,27E)-32-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-4-hydroxy-17,21-dimethyl-2,10-dioxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dotriaconta-19,23,27-trien-1-yl]oxolan-2-yl]-4-hydroxy-2-[(2S)-2-hydroxypropyl]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      11.203   7.208   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.466   6.327   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.335   4.793   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.941   4.139   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.677   5.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.809   6.555   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.546   7.435   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.809   2.605   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.973   1.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.374   0.178   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.840   0.309   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.832  -0.855   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.848  -2.601   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.328  -3.474   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.832  -4.929   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.824  -6.093   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.328  -7.549   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.319  -8.713   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.807  -8.422   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.799  -9.586   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.287  -9.295   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.783  -7.840   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.791  -6.675   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.303  -6.967   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.287  -5.220   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.775  -4.929   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.270  -3.474   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.242  -3.183   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.746  -1.728   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.262  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.775  -0.855   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.279  -2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.783   0.309   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.295   0.018   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.242   0.891   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.258  -1.437   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.250  -4.347   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.270  -7.549   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.279 -10.459   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.303 -11.041   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.840  -7.840   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.848  -6.675   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.360  -6.967   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.368  -5.802   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.864  -4.347   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.881  -6.093   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.889  -4.929   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.401  -5.220   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.409  -4.056   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.922  -4.347   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.930  -3.183   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.442  -3.474   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      23.450  -2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.962  -2.601   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.466  -4.056   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.979  -4.347   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      27.483  -5.802   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      28.995  -6.093   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      29.499  -7.549   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      31.011  -7.840   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      31.515  -9.295   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      33.028  -9.586   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      33.532 -11.041   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      35.044 -11.332   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      35.548 -12.787   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      37.060 -13.078   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      37.564 -14.533   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      39.077 -14.824   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      40.532 -14.320   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      40.241 -15.833   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      41.540 -13.156   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      43.052 -13.447   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      44.060 -12.283   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      43.556 -10.828   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      45.573 -12.574   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      46.581 -11.410   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      46.872  -9.898   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      48.036 -10.906   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      46.368  -8.443   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      47.376  -7.278   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      46.872  -5.823   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      47.880  -4.659   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      27.987  -3.183   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      22.946  -4.929   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      10.344  -5.220   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       9.491   1.809   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      13.861   6.980   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      13.992   8.515   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      12.729   9.396   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      15.387   9.168   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      11.335   8.742   0.000  0.00  0.00           O+0
HETATM   93  S   UNK     0      10.072   9.623   0.000  0.00  0.00           S+0
HETATM   94  O   UNK     0       8.808  10.504   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      10.952  10.886   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0       9.191   8.360   0.000  0.00  0.00           O+0
CONECT    1    2    6   92                                                  
CONECT    2    1    3   88                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9   87                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   87                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   86                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   42                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   41                                                  
CONECT   22   21   23   40                                                  
CONECT   23   22   24   39                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   31                                                            
CONECT   37   30                                                            
CONECT   38   29                                                            
CONECT   39   23                                                            
CONECT   40   22                                                            
CONECT   41   21                                                            
CONECT   42   18   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   85                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   84                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70   69                                                       
CONECT   72   70   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77   79   80                                                  
CONECT   79   78   77                                                       
CONECT   80   78   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82                                                            
CONECT   84   57                                                            
CONECT   85   53                                                            
CONECT   86   16                                                            
CONECT   87   11    8                                                       
CONECT   88    2   89                                                       
CONECT   89   88   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89                                                            
CONECT   92    1   93                                                       
CONECT   93   92   94   95   96                                             
CONECT   94   93                                                            
CONECT   95   93                                                            
CONECT   96   93                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  202    0
END

View in JSmol

Synonyms

Value	Source
[(2S,3S,4S,6R)-6-[(2S,5R)-5-[(4S,6S,17S,19E,21S,23E,27E)-32-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-4-hydroxy-17,21-dimethyl-2,10-dioxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dotriaconta-19,23,27-trien-1-yl]oxolan-2-yl]-4-hydroxy-2-[(2S)-2-hydroxypropyl]oxan-3-yl]oxidanesulfonate	Generator
[(2S,3S,4S,6R)-6-[(2S,5R)-5-[(4S,6S,17S,19E,21S,23E,27E)-32-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-4-hydroxy-17,21-dimethyl-2,10-dioxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dotriaconta-19,23,27-trien-1-yl]oxolan-2-yl]-4-hydroxy-2-[(2S)-2-hydroxypropyl]oxan-3-yl]oxidanesulphonate	Generator
[(2S,3S,4S,6R)-6-[(2S,5R)-5-[(4S,6S,17S,19E,21S,23E,27E)-32-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-4-hydroxy-17,21-dimethyl-2,10-dioxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dotriaconta-19,23,27-trien-1-yl]oxolan-2-yl]-4-hydroxy-2-[(2S)-2-hydroxypropyl]oxan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₇₁H₁₁₈O₂₄S

Average Mass

1387.7600 Da

Monoisotopic Mass

1386.77338 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](O)C[C@@H]1O[C@H](C[C@H](O)[C@@H]1OS(O)(=O)=O)[C@@H]1CC[C@H](CC(=O)C[C@@H](O)C[C@H](CCCC(=O)CCCCCC[C@H](C)C\C=C\[C@@H](C)C\C=C\CC\C=C\CCCC[C@@H]2O[C@H]2CCC(=C)C[C@@H]2O[C@H]2CCC=C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O1

InChI Identifier

InChI=1S/C71H118O24S/c1-6-7-30-55-58(91-55)36-46(4)32-34-56-54(90-56)31-20-14-12-10-8-9-11-13-17-23-44(2)25-21-26-45(3)24-18-15-16-19-27-48(74)28-22-29-51(89-71-68(83)66(81)64(79)62(94-71)43-87-70-67(82)65(80)63(78)61(42-72)93-70)39-49(75)38-50(76)40-52-33-35-57(88-52)59-41-53(77)69(95-96(84,85)86)60(92-59)37-47(5)73/h6,8,10,13,17,21,25,44-45,47,49,51-73,75,77-83H,1,4,7,9,11-12,14-16,18-20,22-24,26-43H2,2-3,5H3,(H,84,85,86)/b10-8+,17-13+,25-21+/t44-,45-,47-,49+,51-,52+,53-,54-,55-,56-,57-,58-,59+,60-,61+,62+,63+,64+,65-,66-,67+,68+,69-,70+,71+/m0/s1

InChI Key

SPWWTKVCQOETFN-OWWDDAIDSA-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
Amphidinium sp.	Protozoa	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
C-glycosyl compound
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Beta-hydroxy ketone
Tetrahydrofuran
Organic sulfuric acid or derivatives
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.39	ALOGPS
logP	5.27	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	380.48 Å²	ChemAxon
Rotatable Bond Count	49	ChemAxon
Refractivity	358.14 m³·mol⁻¹	ChemAxon
Polarizability	155.95 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

163106012

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Colopsinol D (NP0072804)

MOL for NP0072804 (Colopsinol D)

3D MOL for NP0072804 (Colopsinol D)

3D SDF for NP0072804 (Colopsinol D)

3D-SDF for NP0072804 (Colopsinol D)

PDB for NP0072804 (Colopsinol D)

3D PDB for NP0072804 (Colopsinol D)

SMILES for NP0072804 (Colopsinol D)

INCHI for NP0072804 (Colopsinol D)

Structure for NP0072804 (Colopsinol D)

3D Structure for NP0072804 (Colopsinol D)