NP-MRD: Showing NP-Card for n-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidic acid (NP0166307)

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Record Information

Version

1.0

Created at

2022-09-03 01:39:27 UTC

Updated at

2022-09-03 01:39:27 UTC

NP-MRD ID

NP0166307

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidic acid

Description

N-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidic acid belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported. n-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidic acid is found in Luidia maculata. Based on a literature review very few articles have been published on N-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309032203392D          

 84 86  0  0  0  0            999 V2000
  -14.9965   12.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3276   11.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9060   11.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1534   11.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4844   11.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7318   11.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0628   11.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3102   11.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6412   11.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8886   11.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2196   10.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4670   11.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981   10.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455   11.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3765   10.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239   10.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0555   11.8177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1461   11.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7418   11.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039   12.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   12.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5711   13.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2332   14.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074   15.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910   15.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220   16.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694   15.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8151   17.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1685   18.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3133   12.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   10.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   10.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   10.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   10.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    9.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    8.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    7.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    7.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    6.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    6.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5746    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384    1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074    0.9065    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  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  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  4  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
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
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M  END


  Mrv1652309032203392D          

 84 86  0  0  0  0            999 V2000
  -14.9965   12.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3276   11.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9060   11.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1534   11.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4844   11.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7318   11.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0628   11.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3102   11.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6412   11.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8886   11.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2196   10.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4670   11.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981   10.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455   11.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3765   10.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239   10.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402   11.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   12.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3661   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824   12.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9892   10.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4039   12.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   12.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8289   14.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927   13.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   13.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349   12.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185   13.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   12.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133   12.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   10.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   10.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   10.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   10.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    9.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    8.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    7.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    7.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    6.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    6.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    5.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    4.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    3.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    2.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220    2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384    1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074    0.9065    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  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  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  4  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
 31 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
 38 41  1  0  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
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  2  0  0  0  0
 52 55  1  0  0  0  0
 50 56  1  0  0  0  0
 43 56  1  0  0  0  0
 56 57  1  0  0  0  0
 41 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 36 60  1  0  0  0  0
 60 61  1  0  0  0  0
 34 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 29 64  1  0  0  0  0
 64 65  1  0  0  0  0
 26 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  1  0  0  0  0
 83 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0166307

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(O)C(O)=NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OS(O)(=O)=O)C3O)C(O)C2O)C(O)C1O)C(O)C(O)CCCCCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C59H113NO23S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-34-42(65)56(73)60-40(46(66)41(64)33-30-27-24-22-19-20-23-26-29-32-39(3)5-2)38-77-57-50(70)48(68)53(44(36-62)79-57)81-58-51(71)49(69)54(45(37-63)80-58)82-59-52(72)55(83-84(74,75)76)47(67)43(35-61)78-59/h39-55,57-59,61-72H,4-38H2,1-3H3,(H,60,73)(H,74,75,76)

> <INCHI_KEY>
DWRADBKHRGYZKR-UHFFFAOYSA-N

> <FORMULA>
C59H113NO23S

> <MOLECULAR_WEIGHT>
1236.6

> <EXACT_MASS>
1235.742410077

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
197

> <JCHEM_AVERAGE_POLARIZABILITY>
140.63095636041194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidic acid

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
5.827800507611419

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8408238666047976

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9463619482040908

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6827324449673693

> <JCHEM_POLAR_SURFACE_AREA>
394.33000000000004

> <JCHEM_REFRACTIVITY>
307.57480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0     -27.994  22.600   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -26.745  21.699   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -25.340  22.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -24.091  21.429   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -22.686  22.060   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.438  21.158   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.033  21.789   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -18.784  20.888   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.379  21.519   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -16.130  20.618   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.725  21.249   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.477  20.347   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.072  20.978   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.823  20.077   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.418  20.708   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.169  19.807   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.765  20.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.608  21.970   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.204  22.600   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.955  21.699   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.550  22.330   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.394  23.862   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.301  21.429   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.457  19.897   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       0.104  22.060   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.352  21.158   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.757  21.789   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.006  20.888   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.411  21.519   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.660  20.618   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.064  21.249   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.313  20.347   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.718  20.978   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.221  22.781   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.625  23.411   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.782  24.944   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.533  25.845   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.689  27.377   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.440  28.278   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.035  27.647   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.094  28.008   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.250  29.540   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.001  30.441   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.596  29.810   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.347  30.711   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.943  30.080   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.694  30.982   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.504  32.243   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.255  33.145   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.908  32.874   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.064  34.406   0.000  0.00  0.00           O+0
HETATM   52  S   UNK     0       6.816  35.308   0.000  0.00  0.00           S+0
HETATM   53  O   UNK     0       5.567  36.209   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       7.717  36.556   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.915  34.059   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.157  31.973   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      10.562  32.604   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      11.343  27.106   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      12.747  27.737   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      11.186  25.574   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      12.435  24.673   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       6.972  23.682   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       7.128  25.214   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       5.567  23.051   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       4.318  23.952   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       1.196  19.626   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -0.209  18.995   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       2.445  18.725   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       3.850  19.356   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       2.289  17.193   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       3.538  16.292   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       3.382  14.760   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.630  13.859   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       4.474  12.326   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.723  11.425   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.567   9.893   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       6.816   8.992   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       6.660   7.460   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       7.908   6.559   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       7.752   5.027   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       9.001   4.125   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      10.406   4.756   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       8.845   2.593   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      10.094   1.692   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   66                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   64                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   62                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   60                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   58                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   56                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   56                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52                                                            
CONECT   56   50   43   57                                                  
CONECT   57   56                                                            
CONECT   58   41   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   36   61                                                  
CONECT   61   60                                                            
CONECT   62   34   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   29   65                                                  
CONECT   65   64                                                            
CONECT   66   26   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   84                                                       
CONECT   84   83                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  172    0
END

View in JSmol

Synonyms

Value	Source
N-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidate	Generator
N-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulphooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidate	Generator
N-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulphooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidic acid	Generator

Chemical Formula

C₅₉H₁₁₃NO₂₃S

Average Mass

1236.6000 Da

Monoisotopic Mass

1235.74241 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCC(O)C(O)=NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OS(O)(=O)=O)C3O)C(O)C2O)C(O)C1O)C(O)C(O)CCCCCCCCCCCC(C)CC

InChI Identifier

InChI=1S/C59H113NO23S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-34-42(65)56(73)60-40(46(66)41(64)33-30-27-24-22-19-20-23-26-29-32-39(3)5-2)38-77-57-50(70)48(68)53(44(36-62)79-57)81-58-51(71)49(69)54(45(37-63)80-58)82-59-52(72)55(83-84(74,75)76)47(67)43(35-61)78-59/h39-55,57-59,61-72H,4-38H2,1-3H3,(H,60,73)(H,74,75,76)

InChI Key

DWRADBKHRGYZKR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Luidia maculata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosphingolipids

Alternative Parents

Substituents

Glycosphingolipid
Oligosaccharide
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty amide
N-acyl-amine
Oxane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Fatty acyl
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxamide group
Secondary carboxylic acid amide
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Alcohol
Organopnictogen compound
Primary alcohol
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	3.67	ALOGPS
logS	-4.2	ALOGPS

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

73836416

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidic acid (NP0166307)

MOL for NP0166307 (n-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidic acid)

3D MOL for NP0166307 (n-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidic acid)

3D SDF for NP0166307 (n-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidic acid)

3D-SDF for NP0166307 (n-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidic acid)

PDB for NP0166307 (n-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidic acid)

3D PDB for NP0166307 (n-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidic acid)

SMILES for NP0166307 (n-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidic acid)

INCHI for NP0166307 (n-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidic acid)

Structure for NP0166307 (n-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidic acid)

3D Structure for NP0166307 (n-[1-({5-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-16-methyloctadecan-2-yl]-2-hydroxydocosanimidic acid)