Np mrd loader

Showing NP-Card for (2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol (NP0003421)

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Record Information
Version2.0
Created at2020-12-09 00:40:56 UTC
Updated at2021-07-15 16:46:23 UTC
NP-MRD IDNP0003421
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol
Provided ByNPAtlasNPAtlas Logo
Description(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanimidic acid belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. (2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol is found in Grifola and Grifola frondosa. Based on a literature review very few articles have been published on (2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanimidic acid.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003421 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol)


  Mrv1652307012117093D          

127126  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0003421 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol)

     RDKit          3D

127126  0  0  0  0  0  0  0  0999 V2000
  -15.2608    5.7002    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2688    4.5800    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9950    3.8439   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0000    2.7260   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4915    1.7161    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4888    0.6280    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003421 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol)


  Mrv1652307012117093D          

127126  0  0  0  0            999 V2000
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   10.5893   -1.3436   -0.1931 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0106    0.0016    0.2137 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4792    0.9145   -0.9109 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6991    0.3697   -1.5778 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9697    0.2555   -0.8593 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7183    1.4507   -0.4619 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2115    2.4586    0.4697 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9516    2.0279    1.8721 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4281    3.2232    2.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8055    5.8877    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7240    6.6312    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9340    5.3555   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3287    4.9555    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7625    3.8895    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9734    3.4452   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5632    4.5041   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8040    2.2558   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0348    3.1728    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3941    1.2263    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7572    2.2129    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8706   -0.0881    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6102    1.1132    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1092   -0.5586   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7944    0.5844   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1718   -1.8352   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6963   -1.9109    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0841   -0.2601    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3661   -1.7595    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6186    0.9449   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1387    0.3097    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5645   -0.7593   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0075    0.0906   -2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6433   -2.3080   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5141   -2.7059   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8933   -1.3286    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462   -1.1438   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9344   -3.6908    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489   -3.0681    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7426   -4.1778   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4780   -4.9583   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614   -2.5910   -3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9597   -4.3147   -3.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -3.7141   -3.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328   -4.5680   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -2.7212   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671   -1.5269   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495   -2.7746    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092   -1.3927   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.3991    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -0.2508   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   -2.4617    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918   -1.7553   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -1.7005    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    0.9650    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -0.7553    3.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973    0.1043    2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789   -2.5910    2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    0.4555   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088   -1.6377   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884    0.7348    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    2.5843    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    1.6226   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9048    1.9633   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500   -0.6214    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059   -0.7187   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    0.6316   -2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6384    1.0291   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4896   -0.8565   -2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4612   -2.8237   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785   -1.8647    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6257   -1.9632    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4508   -1.8430   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6863    0.0082    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0812    0.5327    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5422    1.9110   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4280   -0.5945   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6662   -0.3478   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9052   -0.4284    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7004    1.0501   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4182    3.1192    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0779    3.2259    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    1.1906    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9617    1.7663    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5476    4.1492    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3247    3.1185    2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9603    3.2962    3.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 46127  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003421

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H81NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h36-39,42-45H,3-35H2,1-2H3,(H,41,46)/t36-,37+,38+,39-/m0/s1

> <INCHI_KEY>
XJDLBNONNWFVMN-KSLZXYGFSA-N

> <FORMULA>
C40H81NO5

> <MOLECULAR_WEIGHT>
656.09

> <EXACT_MASS>
655.611474712

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
84.83119425409761

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide

> <ALOGPS_LOGP>
9.14

> <JCHEM_LOGP>
11.79281180266667

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.42438895494546

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.696305495085273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7917255790393964

> <JCHEM_POLAR_SURFACE_AREA>
110.02000000000001

> <JCHEM_REFRACTIVITY>
195.2728

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003421 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol)

     RDKit          3D

127126  0  0  0  0  0  0  0  0999 V2000
  -15.2608    5.7002    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2688    4.5800    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9950    3.8439   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0000    2.7260   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4915    1.7161    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4888    0.6280    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1791   -0.1116   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2053   -1.2516    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8854   -0.8556    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0408    0.0218   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6898   -0.6098   -1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9664   -1.9155   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6411   -1.7375   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0487   -3.1182   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   -3.8812   -1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818   -3.5834   -2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469   -3.5306   -2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -2.4849   -1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -1.9952   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -1.0012    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -1.6952    0.3355 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1184   -2.4115   -0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -0.7160    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    0.2052    1.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   -0.8946    0.6685 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -0.0262    1.1792 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4255   -0.6245    2.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003421 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -15.261   5.700   0.691  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.269   4.580   0.976  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.995   3.844  -0.311  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.000   2.726  -0.064  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.492   1.716   0.931  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.489   0.628   1.163  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.179  -0.112  -0.087  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.205  -1.252   0.150  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.885  -0.856   0.679  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.041   0.022  -0.177  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.690  -0.610  -1.507  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.966  -1.916  -1.331  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.641  -1.738  -0.569  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.049  -3.118  -0.352  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.746  -3.881  -1.534  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.782  -3.583  -2.587  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.347  -3.531  -2.382  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.616  -2.485  -1.709  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.862  -1.995  -0.358  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.766  -1.001   0.082  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.500  -1.695   0.336  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.118  -2.412  -0.653  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.496  -0.716   0.935  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.063   0.205   1.640  0.00  0.00           O+0
HETATM   25  N   UNK     0       1.868  -0.895   0.669  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.861  -0.026   1.179  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.426  -0.625   2.476  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.003  -1.857   2.287  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.985   0.100   0.160  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.514  -1.181  -0.085  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.047   1.027   0.617  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.507   2.317   0.869  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.144   1.215  -0.364  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.857  -0.055  -0.694  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.036   0.262  -1.659  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.708  -1.031  -1.954  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.333  -1.706  -0.825  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.589  -1.344  -0.193  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.011   0.002   0.214  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.479   0.915  -0.911  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.699   0.370  -1.578  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.970   0.256  -0.859  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.718   1.451  -0.462  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.211   2.459   0.470  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.952   2.028   1.872  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.428   3.223   2.651  0.00  0.00           C+0
HETATM   47  H   UNK     0     -15.806   5.888   1.644  0.00  0.00           H+0
HETATM   48  H   UNK     0     -14.724   6.631   0.429  0.00  0.00           H+0
HETATM   49  H   UNK     0     -15.934   5.356  -0.104  0.00  0.00           H+0
HETATM   50  H   UNK     0     -13.329   4.955   1.379  0.00  0.00           H+0
HETATM   51  H   UNK     0     -14.762   3.890   1.675  0.00  0.00           H+0
HETATM   52  H   UNK     0     -14.973   3.445  -0.658  0.00  0.00           H+0
HETATM   53  H   UNK     0     -13.563   4.504  -1.090  0.00  0.00           H+0
HETATM   54  H   UNK     0     -12.804   2.256  -1.071  0.00  0.00           H+0
HETATM   55  H   UNK     0     -12.035   3.173   0.248  0.00  0.00           H+0
HETATM   56  H   UNK     0     -14.394   1.226   0.491  0.00  0.00           H+0
HETATM   57  H   UNK     0     -13.757   2.213   1.899  0.00  0.00           H+0
HETATM   58  H   UNK     0     -12.871  -0.088   1.946  0.00  0.00           H+0
HETATM   59  H   UNK     0     -11.610   1.113   1.645  0.00  0.00           H+0
HETATM   60  H   UNK     0     -13.109  -0.559  -0.477  0.00  0.00           H+0
HETATM   61  H   UNK     0     -11.794   0.584  -0.857  0.00  0.00           H+0
HETATM   62  H   UNK     0     -11.172  -1.835  -0.790  0.00  0.00           H+0
HETATM   63  H   UNK     0     -11.696  -1.911   0.907  0.00  0.00           H+0
HETATM   64  H   UNK     0     -10.084  -0.260   1.623  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.366  -1.760   1.047  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.619   0.945  -0.389  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.139   0.310   0.371  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.565  -0.759  -2.159  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.008   0.091  -2.026  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.643  -2.308  -2.334  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.514  -2.706  -0.833  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.893  -1.329   0.419  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.946  -1.144  -1.172  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.934  -3.691   0.160  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.249  -3.068   0.390  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.743  -4.178  -2.076  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.478  -4.958  -1.139  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.061  -2.591  -3.120  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.960  -4.315  -3.465  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.840  -3.714  -3.434  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.033  -4.568  -1.920  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.500  -2.721  -1.879  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.667  -1.527  -2.386  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.849  -2.775   0.426  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.809  -1.393  -0.262  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.144  -0.399   0.921  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.677  -0.251  -0.776  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.621  -2.462   1.194  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.592  -1.755  -1.243  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.162  -1.700   0.075  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.505   0.965   1.458  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.546  -0.755   3.144  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.097   0.104   2.999  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.579  -2.591   2.808  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.545   0.456  -0.781  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.009  -1.638  -0.806  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.488   0.735   1.601  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.882   2.584   0.151  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.720   1.623  -1.327  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.905   1.963  -0.013  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.150  -0.621   0.171  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.206  -0.719  -1.342  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.504   0.632  -2.593  0.00  0.00           H+0
HETATM  104  H   UNK     0       8.638   1.029  -1.218  0.00  0.00           H+0
HETATM  105  H   UNK     0       9.490  -0.857  -2.752  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.955  -1.691  -2.489  0.00  0.00           H+0
HETATM  107  H   UNK     0       9.461  -2.824  -1.202  0.00  0.00           H+0
HETATM  108  H   UNK     0       8.579  -1.865   0.045  0.00  0.00           H+0
HETATM  109  H   UNK     0      10.626  -1.963   0.801  0.00  0.00           H+0
HETATM  110  H   UNK     0      11.451  -1.843  -0.817  0.00  0.00           H+0
HETATM  111  H   UNK     0      11.686   0.008   1.090  0.00  0.00           H+0
HETATM  112  H   UNK     0      10.081   0.533   0.608  0.00  0.00           H+0
HETATM  113  H   UNK     0      11.542   1.911  -0.498  0.00  0.00           H+0
HETATM  114  H   UNK     0      10.707   0.928  -1.696  0.00  0.00           H+0
HETATM  115  H   UNK     0      12.884   1.067  -2.466  0.00  0.00           H+0
HETATM  116  H   UNK     0      12.428  -0.595  -2.115  0.00  0.00           H+0
HETATM  117  H   UNK     0      14.666  -0.348  -1.539  0.00  0.00           H+0
HETATM  118  H   UNK     0      13.905  -0.428   0.043  0.00  0.00           H+0
HETATM  119  H   UNK     0      15.146   2.003  -1.373  0.00  0.00           H+0
HETATM  120  H   UNK     0      15.700   1.050  -0.001  0.00  0.00           H+0
HETATM  121  H   UNK     0      13.418   3.119   0.037  0.00  0.00           H+0
HETATM  122  H   UNK     0      15.078   3.226   0.577  0.00  0.00           H+0
HETATM  123  H   UNK     0      13.306   1.191   2.045  0.00  0.00           H+0
HETATM  124  H   UNK     0      14.962   1.766   2.306  0.00  0.00           H+0
HETATM  125  H   UNK     0      13.548   4.149   2.070  0.00  0.00           H+0
HETATM  126  H   UNK     0      12.325   3.119   2.876  0.00  0.00           H+0
HETATM  127  H   UNK     0      13.960   3.296   3.622  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3   50   51                                             
CONECT    3    2    4   52   53                                             
CONECT    4    3    5   54   55                                             
CONECT    5    4    6   56   57                                             
CONECT    6    5    7   58   59                                             
CONECT    7    6    8   60   61                                             
CONECT    8    7    9   62   63                                             
CONECT    9    8   10   64   65                                             
CONECT   10    9   11   66   67                                             
CONECT   11   10   12   68   69                                             
CONECT   12   11   13   70   71                                             
CONECT   13   12   14   72   73                                             
CONECT   14   13   15   74   75                                             
CONECT   15   14   16   76   77                                             
CONECT   16   15   17   78   79                                             
CONECT   17   16   18   80   81                                             
CONECT   18   17   19   82   83                                             
CONECT   19   18   20   84   85                                             
CONECT   20   19   21   86   87                                             
CONECT   21   20   22   23   88                                             
CONECT   22   21   89                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   90                                                  
CONECT   26   25   27   29   91                                             
CONECT   27   26   28   92   93                                             
CONECT   28   27   94                                                       
CONECT   29   26   30   31   95                                             
CONECT   30   29   96                                                       
CONECT   31   29   32   33   97                                             
CONECT   32   31   98                                                       
CONECT   33   31   34   99  100                                             
CONECT   34   33   35  101  102                                             
CONECT   35   34   36  103  104                                             
CONECT   36   35   37  105  106                                             
CONECT   37   36   38  107  108                                             
CONECT   38   37   39  109  110                                             
CONECT   39   38   40  111  112                                             
CONECT   40   39   41  113  114                                             
CONECT   41   40   42  115  116                                             
CONECT   42   41   43  117  118                                             
CONECT   43   42   44  119  120                                             
CONECT   44   43   45  121  122                                             
CONECT   45   44   46  123  124                                             
CONECT   46   45  125  126  127                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   14                                                            
CONECT   76   15                                                            
CONECT   77   15                                                            
CONECT   78   16                                                            
CONECT   79   16                                                            
CONECT   80   17                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   20                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   27                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   33                                                            
CONECT  101   34                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   35                                                            
CONECT  105   36                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   37                                                            
CONECT  109   38                                                            
CONECT  110   38                                                            
CONECT  111   39                                                            
CONECT  112   39                                                            
CONECT  113   40                                                            
CONECT  114   40                                                            
CONECT  115   41                                                            
CONECT  116   41                                                            
CONECT  117   42                                                            
CONECT  118   42                                                            
CONECT  119   43                                                            
CONECT  120   43                                                            
CONECT  121   44                                                            
CONECT  122   44                                                            
CONECT  123   45                                                            
CONECT  124   45                                                            
CONECT  125   46                                                            
CONECT  126   46                                                            
CONECT  127   46                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  252    0
END
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3D PDB for NP0003421 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol)

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SMILES for NP0003421 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol)
[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
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INCHI for NP0003421 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol)
InChI=1S/C40H81NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h36-39,42-45H,3-35H2,1-2H3,(H,41,46)/t36-,37+,38+,39-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R)-2-Hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanimidateGenerator
Chemical FormulaC40H81NO5
Average Mass656.0900 Da
Monoisotopic Mass655.61147 Da
IUPAC Name(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide
Traditional Name(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C40H81NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h36-39,42-45H,3-35H2,1-2H3,(H,41,46)/t36-,37+,38+,39-/m0/s1
InChI KeyXJDLBNONNWFVMN-KSLZXYGFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
GrifolaNPAtlas
Grifola frondosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSphingolipids  
Sub ClassCeramides  
Direct ParentPhytoceramides  
Alternative Parents
Substituents
  • N-acyl-4-hydroxysphinganine
    • 

  • Fatty amide
    • 

  • Monosaccharide
    • 

  • Fatty acyl
    • 

  • N-acyl-amine
    • 

  • 1,2-diol
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Organonitrogen compound
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.14ALOGPS
logP11.79ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)12.7ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.02 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity195.27 m³·mol⁻¹ChemAxon
Polarizability84.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA019346  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8898311  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10722976  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References