NP-MRD: Showing NP-Card for Halicylindroside A2 (NP0069922)

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Record Information

Version

2.0

Created at

2022-04-28 15:13:24 UTC

Updated at

2022-04-28 15:13:24 UTC

NP-MRD ID

NP0069922

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Halicylindroside A2

Description

N-[(2R,3R,4R)-1-{[(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanimidic acid belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. Halicylindroside A2 is found in Halichondria cylindrata. Based on a literature review very few articles have been published on N-[(2R,3R,4R)-1-{[(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217132D          

 60 60  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  1 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  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  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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  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
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 42 60  1  6  0  0  0
M  END

     RDKit          3D

156156  0  0  0  0  0  0  0  0999 V2000
    7.3188   -4.3091    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513   -3.7480    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064   -4.7776    2.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -5.5188    2.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157   -4.5987    2.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -5.3017    2.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -6.0651    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -5.1561    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -5.9459   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -4.9717   -2.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -5.6577   -3.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -4.5684   -4.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -5.1091   -6.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -5.7513   -6.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -4.7749   -5.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670   -3.5956   -6.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -2.6200   -6.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808   -1.9837   -5.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -1.0327   -4.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.3291   -3.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    0.5486   -3.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    1.2656   -2.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808    0.7499   -1.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    2.4166   -2.2255 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    3.2288   -1.1204 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9266    2.3986    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    1.2638    0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    0.4573    1.2221 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9738   -0.7578    0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -1.6555    1.9065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5655   -2.0717    2.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -2.9913    3.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -1.1416    3.2678 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1907   -0.3643    3.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122   -0.3289    3.3224 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2933    0.7749    4.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414    0.2372    1.9604 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5886    1.4759    2.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    1.6414    1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812    2.9138    1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790    0.6430    1.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    4.3906   -0.9677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0359    3.9057   -0.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017    5.5135   -0.2193 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0636    5.1648    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251    6.7425   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452    6.4129    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331    7.5671    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534    7.1212    1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757    5.8922    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8750    0.2060    5.7422 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.0831   -5.1045    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -4.6356    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2424   -3.2552    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856   -5.4638    2.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -4.2550    3.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6589   -6.1005    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669   -6.2463    3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307   -4.1751    3.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202   -3.7151    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426   -6.0457    3.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033   -4.5580    2.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0121   -4.5797    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0493   -4.2933   -6.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4211   -6.0388   -7.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006   -4.5130   -4.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -5.3527   -6.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -3.1317   -6.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -3.9278   -7.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379   -1.8440   -7.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -3.1400   -6.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -1.4406   -5.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089   -2.7894   -4.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282217132D          

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 42 60  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0069922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O)[C@@H](O)[C@H](O)CCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C49H96N2O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-36-44(55)51-41(38-59-49-45(50-40(4)53)48(58)47(57)43(37-52)60-49)46(56)42(54)35-32-29-26-23-21-20-22-25-28-31-34-39(2)3/h39,41-43,45-49,52,54,56-58H,5-38H2,1-4H3,(H,50,53)(H,51,55)/t41-,42-,43-,45+,46-,47+,48-,49+/m1/s1

> <INCHI_KEY>
IWMKKWYZKOROBK-NDKGJBISSA-N

> <FORMULA>
C49H96N2O9

> <MOLECULAR_WEIGHT>
857.312

> <EXACT_MASS>
856.711582679

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
109.63640618686739

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R)-1-{[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide

> <ALOGPS_LOGP>
7.97

> <JCHEM_LOGP>
10.892025980333335

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.81103081086437

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212531210157143

> <JCHEM_PKA_STRONGEST_BASIC>
-1.045196037925285

> <JCHEM_POLAR_SURFACE_AREA>
177.81

> <JCHEM_REFRACTIVITY>
241.84380000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R)-1-{[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide

> <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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2    6   15                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4                                                            
CONECT   10    3                                                            
CONECT   11    2   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    1   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   17   43   60                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   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                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   42                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

View in JSmol

Synonyms

Value	Source
N-[(2R,3R,4R)-1-{[(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanimidate	Generator

Chemical Formula

C₄₉H₉₆N₂O₉

Average Mass

857.3120 Da

Monoisotopic Mass

856.71158 Da

IUPAC Name

N-[(2R,3R,4R)-1-{[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide

Traditional Name

N-[(2R,3R,4R)-1-{[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O)[C@@H](O)[C@H](O)CCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C49H96N2O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-36-44(55)51-41(38-59-49-45(50-40(4)53)48(58)47(57)43(37-52)60-49)46(56)42(54)35-32-29-26-23-21-20-22-25-28-31-34-39(2)3/h39,41-43,45-49,52,54,56-58H,5-38H2,1-4H3,(H,50,53)(H,51,55)/t41-,42-,43-,45+,46-,47+,48-,49+/m1/s1

InChI Key

IWMKKWYZKOROBK-NDKGJBISSA-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
Halichondria cylindrata	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
N-acyl-amine
Monosaccharide
Fatty amide
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen 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	7.97	ALOGPS
logP	10.89	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.81 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	241.84 m³·mol⁻¹	ChemAxon
Polarizability	109.64 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162847361

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Halicylindroside A2 (NP0069922)

MOL for NP0069922 (Halicylindroside A2)

3D MOL for NP0069922 (Halicylindroside A2)

3D SDF for NP0069922 (Halicylindroside A2)

3D-SDF for NP0069922 (Halicylindroside A2)

PDB for NP0069922 (Halicylindroside A2)

3D PDB for NP0069922 (Halicylindroside A2)

SMILES for NP0069922 (Halicylindroside A2)

INCHI for NP0069922 (Halicylindroside A2)

Structure for NP0069922 (Halicylindroside A2)

3D Structure for NP0069922 (Halicylindroside A2)