NP-MRD: Showing NP-Card for (2r)-n-[(2s,3s,4r,16r)-3,4-dihydroxy-16-methyl-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic acid (NP0325311)

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Record Information

Version

2.0

Created at

2022-09-12 05:58:42 UTC

Updated at

2022-09-12 05:58:42 UTC

NP-MRD ID

NP0325311

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-n-[(2s,3s,4r,16r)-3,4-dihydroxy-16-methyl-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic acid

Description

(2R)-N-[(2S,3S,4R,16R)-3,4-dihydroxy-16-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic 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. (2r)-n-[(2s,3s,4r,16r)-3,4-dihydroxy-16-methyl-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic acid is found in Asterias amurensis. Based on a literature review very few articles have been published on (2R)-N-[(2S,3S,4R,16R)-3,4-dihydroxy-16-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122207582D          

 53 53  0  0  1  0            999 V2000
   -5.0582   11.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958   10.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4904    9.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8280    9.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226    8.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    7.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    7.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    6.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870    5.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245    5.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    4.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514    3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    1.8768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8406    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    1.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158    0.5655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    0.0738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0520   -0.7458    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
    0.6198   -2.0571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2823   -2.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -3.3683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8501   -3.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -4.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -3.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3359   -4.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -3.2044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9889   -3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372   -2.3849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7997   -1.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    0.4016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9984    1.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -0.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4715   -0.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623   -0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8247   -0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2442   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0013   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637   -0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -1.0736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9886   -1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8403   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5027   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2598   -0.9097    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  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  4  0  0  0
 17 19  2  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  1  0  0  0
 20 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 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
 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
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

136136  0  0  0  0  0  0  0  0999 V2000
   -3.7169   -3.9590    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -2.8194   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939   -1.8556   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -0.6127   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879   -0.6064   -2.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -1.2246   -3.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476   -0.9972   -5.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9718   -1.6300   -5.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -1.0884   -5.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    0.3788   -5.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560    0.9012   -5.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    0.1857   -5.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224    0.7727   -5.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    0.6203   -3.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -0.8417   -3.3534 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4937   -1.4752   -3.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -0.9858   -1.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752   -0.4426   -1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -1.5799   -1.3028 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108   -1.8767    0.0606 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4063   -2.1835    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -2.5408    2.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -3.7218    2.3876 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3502   -3.5660    3.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576   -3.5447    4.3913 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2197   -2.1403    4.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -1.5148    4.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -4.4067    5.1090 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5138   -5.3368    5.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5088   -0.1194   -0.2454 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0109    2.2954    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651    2.5478    1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    4.0275    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    4.3900    2.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954    4.2840    4.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    5.3267    4.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    5.3466    5.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    4.0851    5.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864    3.8996    4.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361    2.6883    4.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    2.4753    3.7237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4497    2.3336    2.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1756    3.5775    3.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2530    3.4283    2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8076   -4.0881    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3407   -1.3406   -4.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2354   -4.9118    6.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0524   -6.2041    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122207582D          

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 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325311

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC[C@@H](O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC[C@H](C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H83NO10/c1-4-6-7-8-9-10-11-12-15-19-22-25-29-35(46)41(51)43-33(31-52-42-40(50)39(49)38(48)36(30-44)53-42)37(47)34(45)28-24-21-18-16-13-14-17-20-23-27-32(3)26-5-2/h32-40,42,44-50H,4-31H2,1-3H3,(H,43,51)/t32-,33+,34-,35-,36-,37+,38-,39+,40-,42-/m1/s1

> <INCHI_KEY>
JFDGSMHRCSKZIQ-VEYATMJNSA-N

> <FORMULA>
C42H83NO10

> <MOLECULAR_WEIGHT>
762.123

> <EXACT_MASS>
761.601697877

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
94.82077382586972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(2S,3S,4R,16R)-3,4-dihydroxy-16-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic acid

> <JCHEM_LOGP>
8.905756055333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.18622544674272

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9500296344013566

> <JCHEM_PKA_STRONGEST_BASIC>
1.7288095083121404

> <JCHEM_POLAR_SURFACE_AREA>
192.65999999999997

> <JCHEM_REFRACTIVITY>
209.75140000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(2S,3S,4R,16R)-3,4-dihydroxy-16-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.442  20.638   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.205  19.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.382  18.190   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.146  17.272   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.322  15.742   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.086  14.824   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.262  13.294   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.026  12.376   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.202  10.847   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.966   9.929   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.142   8.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.906   7.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.083   5.951   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.846   5.033   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.023   3.503   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.436   2.891   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.786   2.585   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.627   3.197   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -0.963   1.056   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.274   0.138   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.097  -1.392   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.157  -3.840   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.394  -4.758   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.217  -6.288   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.453  -7.205   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.277  -8.735   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.804  -6.900   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.627  -8.429   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.433  -5.982   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.846  -6.594   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.256  -4.452   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.493  -3.534   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.687   0.750   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.864   2.280   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.924  -0.168   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.747  -1.698   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.337   0.444   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.573  -0.474   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.986   0.138   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.223  -0.780   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.636  -0.168   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.873  -1.086   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.286  -0.474   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.523  -1.392   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.936  -0.780   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.172  -1.698   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.585  -1.086   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.822  -2.004   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.645  -3.534   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.235  -1.392   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.472  -2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.885  -1.698   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   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32                                                            
CONECT   34   20   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

View in JSmol

Synonyms

Value	Source
(2R)-N-[(2S,3S,4R,16R)-3,4-Dihydroxy-16-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidate	Generator

Chemical Formula

C₄₂H₈₃NO₁₀

Average Mass

762.1230 Da

Monoisotopic Mass

761.60170 Da

IUPAC Name

(2R)-N-[(2S,3S,4R,16R)-3,4-dihydroxy-16-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic acid

Traditional Name

(2R)-N-[(2S,3S,4R,16R)-3,4-dihydroxy-16-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC[C@@H](O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC[C@H](C)CCC

InChI Identifier

InChI=1S/C42H83NO10/c1-4-6-7-8-9-10-11-12-15-19-22-25-29-35(46)41(51)43-33(31-52-42-40(50)39(49)38(48)36(30-44)53-42)37(47)34(45)28-24-21-18-16-13-14-17-20-23-27-32(3)26-5-2/h32-40,42,44-50H,4-31H2,1-3H3,(H,43,51)/t32-,33+,34-,35-,36-,37+,38-,39+,40-,42-/m1/s1

InChI Key

JFDGSMHRCSKZIQ-VEYATMJNSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Asterias amurensis	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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Fatty acyl
Oxane
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Acetal
Polyol
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary 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	8.91	ChemAxon
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	1.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	192.66 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	209.75 m³·mol⁻¹	ChemAxon
Polarizability	94.82 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

163188125

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-n-[(2s,3s,4r,16r)-3,4-dihydroxy-16-methyl-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic acid (NP0325311)

MOL for NP0325311 ((2r)-n-[(2s,3s,4r,16r)-3,4-dihydroxy-16-methyl-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic acid)

3D MOL for NP0325311 ((2r)-n-[(2s,3s,4r,16r)-3,4-dihydroxy-16-methyl-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic acid)

3D SDF for NP0325311 ((2r)-n-[(2s,3s,4r,16r)-3,4-dihydroxy-16-methyl-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic acid)

3D-SDF for NP0325311 ((2r)-n-[(2s,3s,4r,16r)-3,4-dihydroxy-16-methyl-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic acid)

PDB for NP0325311 ((2r)-n-[(2s,3s,4r,16r)-3,4-dihydroxy-16-methyl-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic acid)

3D PDB for NP0325311 ((2r)-n-[(2s,3s,4r,16r)-3,4-dihydroxy-16-methyl-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic acid)

SMILES for NP0325311 ((2r)-n-[(2s,3s,4r,16r)-3,4-dihydroxy-16-methyl-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic acid)

INCHI for NP0325311 ((2r)-n-[(2s,3s,4r,16r)-3,4-dihydroxy-16-methyl-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic acid)

Structure for NP0325311 ((2r)-n-[(2s,3s,4r,16r)-3,4-dihydroxy-16-methyl-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic acid)

3D Structure for NP0325311 ((2r)-n-[(2s,3s,4r,16r)-3,4-dihydroxy-16-methyl-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]-2-hydroxyhexadecanimidic acid)