Hmdb loader

Showing metabocard for N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol (HMDB0035472)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:28:02 UTC
Update Date2022-03-07 02:54:31 UTC
HMDB IDHMDB0035472
Secondary Accession Numbers
  • HMDB35472
Metabolite Identification
Common NameN-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol
DescriptionN-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol, also known as 2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)hexacosanimidate, belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. Based on a literature review a significant number of articles have been published on N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol.
Structure
Data?1563862725
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035472 (N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol)

  Mrv0541 02241209572D          

 50 49  0  0  0  0            999 V2000
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 49 50  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035472 (N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol)

HMDB0035472
     RDKit          3D
N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol
139138  0  0  0  0  0  0  0  0999 V2000
   19.4876    1.1307    2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2329    0.3375    2.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6402   -0.2456    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3553   -1.0204    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613   -1.6024    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5069   -2.3579    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2620   -1.5896    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2502   -0.7639    1.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9855   -0.0775    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3008    0.8249    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    0.1468    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8628    0.7715   -3.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774    1.7175   -3.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8537    1.0450   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    1.7676   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    1.3635   -2.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    2.0472   -3.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0822    0.8235   -2.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    1.0749   -2.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455   -0.0973   -1.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0071    1.3487   -1.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5753   -0.8631   -2.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5685   -1.8205   -3.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9435   -1.8580   -4.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8638   -1.9684    1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0006    1.0045    1.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9661    2.0228    2.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5887   -3.1177    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2042   -0.9142   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4246   -2.3331    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7162   -1.2939    2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9149    0.1590    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840   -0.8983    2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2061    0.4558    3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.5923    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5497    1.4396    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7084   -0.3664    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1117   -0.6676   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3139    1.7317   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8113    1.8169   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6893   -0.4175   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2672   -0.5287   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5850   -0.1066   -3.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0951    2.7924   -2.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6096    1.8608   -4.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    2.2521   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    0.4700   -3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0035472 (N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol)

  Mrv0541 02241209572D          

 50 49  0  0  0  0            999 V2000
   -5.7714   -0.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5151    0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5151    1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7714    1.4846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256    1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256    0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3680   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2574    2.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2040    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0597    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0847    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  3 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035472

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50)

> <INCHI_KEY>
XNLFLZXNXQVPII-UHFFFAOYSA-N

> <FORMULA>
C44H89NO5

> <MOLECULAR_WEIGHT>
712.1812

> <EXACT_MASS>
711.674074963

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
96.70680309891421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)hexacosanamide

> <ALOGPS_LOGP>
9.61

> <JCHEM_LOGP>
13.57108646266667

> <ALOGPS_LOGS>
-7.06

> <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>
110.02

> <JCHEM_REFRACTIVITY>
213.6768

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)hexacosanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035472 (N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol)

HMDB0035472
     RDKit          3D
N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol
139138  0  0  0  0  0  0  0  0999 V2000
   19.4876    1.1307    2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2329    0.3375    2.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6402   -0.2456    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3553   -1.0204    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613   -1.6024    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5069   -2.3579    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2620   -1.5896    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2502   -0.7639    1.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9855   -0.0775    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3008    0.8249    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    0.1468    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0249    1.1414   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4330    0.2385   -1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8628    0.7715   -3.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774    1.7175   -3.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.4407   -2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757    1.4115   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    1.0450   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    1.7676   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    1.3635   -2.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    2.0472   -3.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    2.1301   -2.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    0.8235   -2.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    1.0749   -2.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455   -0.0973   -1.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -1.2404   -2.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    0.1684   -1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    1.3487   -1.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0035472 (N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0     -10.773  -0.311   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -12.162   0.460   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.162   2.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -10.773   2.771   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -6.768   2.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.768   0.460   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.154  -0.311   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.154  -1.854   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.388  -2.625   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.542  -4.165   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.773  -4.936   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.162  -4.165   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.162  -2.625   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.547  -1.854   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.779  -2.625   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.169  -1.854   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -16.169  -0.311   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.779   0.460   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.779   2.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -16.169   2.771   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -13.547   2.771   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -13.547   4.314   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.182   3.399   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.847   2.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.513   3.399   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.179   2.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.845   3.399   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.510   2.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.176   3.399   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.158   2.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.492   3.399   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.827   2.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.161   3.399   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.495   2.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.830   3.399   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.164   2.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.498   3.399   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.832   2.630   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.167   3.399   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.501   2.630   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.835   3.399   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.169   2.630   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.068   4.936   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.246   1.139   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.169   1.087   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.835   0.316   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.835  -1.226   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.501  -1.998   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.167  -1.226   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.830  -1.998   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3   23                                                       
CONECT    5    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   21                                                  
CONECT   20   19                                                            
CONECT   21    3   19   22                                                  
CONECT   22   21                                                            
CONECT   23    4   24   43                                                  
CONECT   24   23   25   44                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   45                                                       
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END
Download

3D PDB for HMDB0035472 (N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol)

COMPND    HMDB0035472
HETATM    1  C1  UNL     1      19.488   1.131   2.004  1.00  0.00           C  
HETATM    2  C2  UNL     1      18.233   0.337   2.275  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.640  -0.246   1.018  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.355  -1.020   1.402  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.761  -1.602   0.187  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.507  -2.358   0.330  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.262  -1.590   0.609  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.250  -0.764   1.799  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.986  -0.077   2.238  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.301   0.825   1.308  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.635   0.147   0.186  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.025   1.141  -0.856  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.433   0.238  -1.879  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.863   0.772  -3.097  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.777   1.717  -3.227  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.416   1.441  -2.694  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.176   1.412  -1.261  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.854   1.045  -0.691  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.642   1.768  -1.198  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.222   1.363  -2.550  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.119   2.047  -3.238  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.761   2.130  -2.745  1.00  0.00           C  
HETATM   23  C23 UNL     1       0.082   0.823  -2.371  1.00  0.00           C  
HETATM   24  C24 UNL     1      -1.395   1.075  -2.208  1.00  0.00           C  
HETATM   25  C25 UNL     1      -2.145  -0.097  -1.698  1.00  0.00           C  
HETATM   26  O1  UNL     1      -1.903  -1.240  -2.514  1.00  0.00           O  
HETATM   27  C26 UNL     1      -3.642   0.168  -1.857  1.00  0.00           C  
HETATM   28  O2  UNL     1      -4.007   1.349  -1.853  1.00  0.00           O  
HETATM   29  N1  UNL     1      -4.575  -0.863  -2.012  1.00  0.00           N  
HETATM   30  C27 UNL     1      -5.962  -0.718  -2.244  1.00  0.00           C  
HETATM   31  C28 UNL     1      -6.568  -1.821  -3.077  1.00  0.00           C  
HETATM   32  O3  UNL     1      -5.944  -1.858  -4.347  1.00  0.00           O  
HETATM   33  C29 UNL     1      -6.872  -0.267  -1.185  1.00  0.00           C  
HETATM   34  O4  UNL     1      -8.207  -0.262  -1.706  1.00  0.00           O  
HETATM   35  C30 UNL     1      -6.950  -0.902   0.131  1.00  0.00           C  
HETATM   36  O5  UNL     1      -5.666  -0.908   0.781  1.00  0.00           O  
HETATM   37  C31 UNL     1      -7.510  -2.298   0.189  1.00  0.00           C  
HETATM   38  C32 UNL     1      -7.580  -2.763   1.654  1.00  0.00           C  
HETATM   39  C33 UNL     1      -8.519  -1.847   2.459  1.00  0.00           C  
HETATM   40  C34 UNL     1      -9.864  -1.968   1.839  1.00  0.00           C  
HETATM   41  C35 UNL     1     -10.927  -1.037   2.436  1.00  0.00           C  
HETATM   42  C36 UNL     1     -12.193  -1.347   1.703  1.00  0.00           C  
HETATM   43  C37 UNL     1     -13.320  -0.409   2.137  1.00  0.00           C  
HETATM   44  C38 UNL     1     -13.001   1.005   1.825  1.00  0.00           C  
HETATM   45  C39 UNL     1     -13.966   2.023   2.195  1.00  0.00           C  
HETATM   46  C40 UNL     1     -15.340   2.001   1.683  1.00  0.00           C  
HETATM   47  C41 UNL     1     -16.288   0.954   2.149  1.00  0.00           C  
HETATM   48  C42 UNL     1     -17.643   1.101   1.439  1.00  0.00           C  
HETATM   49  C43 UNL     1     -18.615   0.063   1.886  1.00  0.00           C  
HETATM   50  C44 UNL     1     -18.916   0.107   3.358  1.00  0.00           C  
HETATM   51  H1  UNL     1      19.251   2.190   1.802  1.00  0.00           H  
HETATM   52  H2  UNL     1      20.195   1.129   2.864  1.00  0.00           H  
HETATM   53  H3  UNL     1      20.048   0.755   1.127  1.00  0.00           H  
HETATM   54  H4  UNL     1      17.481   0.971   2.755  1.00  0.00           H  
HETATM   55  H5  UNL     1      18.425  -0.531   2.956  1.00  0.00           H  
HETATM   56  H6  UNL     1      17.291   0.609   0.399  1.00  0.00           H  
HETATM   57  H7  UNL     1      18.337  -0.877   0.442  1.00  0.00           H  
HETATM   58  H8  UNL     1      15.789  -0.407   2.054  1.00  0.00           H  
HETATM   59  H9  UNL     1      16.727  -1.932   2.014  1.00  0.00           H  
HETATM   60  H10 UNL     1      16.501  -2.261  -0.372  1.00  0.00           H  
HETATM   61  H11 UNL     1      15.631  -0.731  -0.548  1.00  0.00           H  
HETATM   62  H12 UNL     1      14.335  -3.019  -0.610  1.00  0.00           H  
HETATM   63  H13 UNL     1      14.589  -3.118   1.188  1.00  0.00           H  
HETATM   64  H14 UNL     1      13.204  -0.914  -0.355  1.00  0.00           H  
HETATM   65  H15 UNL     1      12.425  -2.333   0.536  1.00  0.00           H  
HETATM   66  H16 UNL     1      13.716  -1.294   2.656  1.00  0.00           H  
HETATM   67  H17 UNL     1      13.915   0.159   1.532  1.00  0.00           H  
HETATM   68  H18 UNL     1      11.284  -0.898   2.583  1.00  0.00           H  
HETATM   69  H19 UNL     1      12.206   0.456   3.219  1.00  0.00           H  
HETATM   70  H20 UNL     1      11.994   1.592   0.848  1.00  0.00           H  
HETATM   71  H21 UNL     1      10.550   1.440   1.897  1.00  0.00           H  
HETATM   72  H22 UNL     1       9.708  -0.366   0.667  1.00  0.00           H  
HETATM   73  H23 UNL     1      11.112  -0.668  -0.331  1.00  0.00           H  
HETATM   74  H24 UNL     1       9.314   1.732  -0.264  1.00  0.00           H  
HETATM   75  H25 UNL     1      10.811   1.817  -1.230  1.00  0.00           H  
HETATM   76  H26 UNL     1       8.689  -0.417  -1.329  1.00  0.00           H  
HETATM   77  H27 UNL     1      10.267  -0.529  -2.100  1.00  0.00           H  
HETATM   78  H28 UNL     1       8.585  -0.107  -3.830  1.00  0.00           H  
HETATM   79  H29 UNL     1       9.787   1.151  -3.714  1.00  0.00           H  
HETATM   80  H30 UNL     1       8.095   2.792  -2.960  1.00  0.00           H  
HETATM   81  H31 UNL     1       7.610   1.861  -4.359  1.00  0.00           H  
HETATM   82  H32 UNL     1       5.772   2.252  -3.201  1.00  0.00           H  
HETATM   83  H33 UNL     1       6.053   0.470  -3.135  1.00  0.00           H  
HETATM   84  H34 UNL     1       6.371   2.501  -0.896  1.00  0.00           H  
HETATM   85  H35 UNL     1       6.963   0.875  -0.660  1.00  0.00           H  
HETATM   86  H36 UNL     1       4.882   1.167   0.454  1.00  0.00           H  
HETATM   87  H37 UNL     1       4.663  -0.074  -0.772  1.00  0.00           H  
HETATM   88  H38 UNL     1       2.810   1.627  -0.433  1.00  0.00           H  
HETATM   89  H39 UNL     1       3.824   2.887  -1.127  1.00  0.00           H  
HETATM   90  H40 UNL     1       2.909   0.233  -2.389  1.00  0.00           H  
HETATM   91  H41 UNL     1       4.020   1.218  -3.286  1.00  0.00           H  
HETATM   92  H42 UNL     1       2.118   1.746  -4.340  1.00  0.00           H  
HETATM   93  H43 UNL     1       2.480   3.145  -3.348  1.00  0.00           H  
HETATM   94  H44 UNL     1       0.594   2.829  -1.886  1.00  0.00           H  
HETATM   95  H45 UNL     1       0.106   2.560  -3.568  1.00  0.00           H  
HETATM   96  H46 UNL     1       0.315   0.110  -3.195  1.00  0.00           H  
HETATM   97  H47 UNL     1       0.538   0.479  -1.422  1.00  0.00           H  
HETATM   98  H48 UNL     1      -1.501   1.987  -1.594  1.00  0.00           H  
HETATM   99  H49 UNL     1      -1.764   1.271  -3.268  1.00  0.00           H  
HETATM  100  H50 UNL     1      -1.894  -0.340  -0.693  1.00  0.00           H  
HETATM  101  H51 UNL     1      -0.974  -1.515  -2.227  1.00  0.00           H  
HETATM  102  H52 UNL     1      -4.190  -1.853  -1.937  1.00  0.00           H  
HETATM  103  H53 UNL     1      -6.028   0.205  -2.998  1.00  0.00           H  
HETATM  104  H54 UNL     1      -6.449  -2.824  -2.615  1.00  0.00           H  
HETATM  105  H55 UNL     1      -7.633  -1.590  -3.308  1.00  0.00           H  
HETATM  106  H56 UNL     1      -5.385  -2.651  -4.461  1.00  0.00           H  
HETATM  107  H57 UNL     1      -6.703   0.857  -0.962  1.00  0.00           H  
HETATM  108  H58 UNL     1      -8.619   0.599  -1.555  1.00  0.00           H  
HETATM  109  H59 UNL     1      -7.569  -0.260   0.783  1.00  0.00           H  
HETATM  110  H60 UNL     1      -5.272  -1.814   0.609  1.00  0.00           H  
HETATM  111  H61 UNL     1      -6.769  -3.041  -0.258  1.00  0.00           H  
HETATM  112  H62 UNL     1      -8.426  -2.429  -0.340  1.00  0.00           H  
HETATM  113  H63 UNL     1      -6.578  -2.650   2.115  1.00  0.00           H  
HETATM  114  H64 UNL     1      -7.990  -3.774   1.723  1.00  0.00           H  
HETATM  115  H65 UNL     1      -8.179  -0.819   2.503  1.00  0.00           H  
HETATM  116  H66 UNL     1      -8.508  -2.323   3.487  1.00  0.00           H  
HETATM  117  H67 UNL     1     -10.233  -3.013   2.069  1.00  0.00           H  
HETATM  118  H68 UNL     1      -9.848  -1.756   0.771  1.00  0.00           H  
HETATM  119  H69 UNL     1     -10.535  -0.021   2.243  1.00  0.00           H  
HETATM  120  H70 UNL     1     -10.973  -1.224   3.505  1.00  0.00           H  
HETATM  121  H71 UNL     1     -12.091  -1.269   0.613  1.00  0.00           H  
HETATM  122  H72 UNL     1     -12.461  -2.408   1.937  1.00  0.00           H  
HETATM  123  H73 UNL     1     -14.141  -0.713   1.415  1.00  0.00           H  
HETATM  124  H74 UNL     1     -13.569  -0.543   3.179  1.00  0.00           H  
HETATM  125  H75 UNL     1     -12.006   1.316   2.285  1.00  0.00           H  
HETATM  126  H76 UNL     1     -12.793   1.061   0.696  1.00  0.00           H  
HETATM  127  H77 UNL     1     -13.480   3.038   1.977  1.00  0.00           H  
HETATM  128  H78 UNL     1     -13.991   2.071   3.351  1.00  0.00           H  
HETATM  129  H79 UNL     1     -15.861   2.998   1.908  1.00  0.00           H  
HETATM  130  H80 UNL     1     -15.316   1.989   0.545  1.00  0.00           H  
HETATM  131  H81 UNL     1     -15.973  -0.054   2.145  1.00  0.00           H  
HETATM  132  H82 UNL     1     -16.575   1.187   3.243  1.00  0.00           H  
HETATM  133  H83 UNL     1     -18.026   2.116   1.540  1.00  0.00           H  
HETATM  134  H84 UNL     1     -17.419   0.911   0.362  1.00  0.00           H  
HETATM  135  H85 UNL     1     -18.275  -0.970   1.651  1.00  0.00           H  
HETATM  136  H86 UNL     1     -19.574   0.195   1.347  1.00  0.00           H  
HETATM  137  H87 UNL     1     -19.613  -0.740   3.591  1.00  0.00           H  
HETATM  138  H88 UNL     1     -19.385   1.063   3.616  1.00  0.00           H  
HETATM  139  H89 UNL     1     -17.990  -0.094   3.957  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   56   57
CONECT    4    5   58   59
CONECT    5    6   60   61
CONECT    6    7   62   63
CONECT    7    8   64   65
CONECT    8    9   66   67
CONECT    9   10   68   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   82   83
CONECT   17   18   84   85
CONECT   18   19   86   87
CONECT   19   20   88   89
CONECT   20   21   90   91
CONECT   21   22   92   93
CONECT   22   23   94   95
CONECT   23   24   96   97
CONECT   24   25   98   99
CONECT   25   26   27  100
CONECT   26  101
CONECT   27   28   28   29
CONECT   29   30  102
CONECT   30   31   33  103
CONECT   31   32  104  105
CONECT   32  106
CONECT   33   34   35  107
CONECT   34  108
CONECT   35   36   37  109
CONECT   36  110
CONECT   37   38  111  112
CONECT   38   39  113  114
CONECT   39   40  115  116
CONECT   40   41  117  118
CONECT   41   42  119  120
CONECT   42   43  121  122
CONECT   43   44  123  124
CONECT   44   45  125  126
CONECT   45   46  127  128
CONECT   46   47  129  130
CONECT   47   48  131  132
CONECT   48   49  133  134
CONECT   49   50  135  136
CONECT   50  137  138  139
END
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SMILES for HMDB0035472 (N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol)

CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
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INCHI for HMDB0035472 (N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol)

InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)hexacosanimidateHMDB
Chemical FormulaC44H89NO5
Average Molecular Weight712.1812
Monoisotopic Molecular Weight711.674074963
IUPAC Name2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)hexacosanamide
Traditional Name2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)hexacosanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50)
InChI KeyXNLFLZXNXQVPII-UHFFFAOYSA-N
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
  • N-acyl-amine
  • Fatty acyl
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Polyol
  • Carboxylic acid derivative
  • Primary alcohol
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014157
KNApSAcK IDNot Available
Chemspider ID259815
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound294514
PDB IDNot Available
ChEBI ID172804
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
  7. Pruett ST, Bushnev A, Hagedorn K, Adiga M, Haynes CA, Sullards MC, Liotta DC, Merrill AH Jr: Biodiversity of sphingoid bases ("sphingosines") and related amino alcohols. J Lipid Res. 2008 Aug;49(8):1621-39. doi: 10.1194/jlr.R800012-JLR200. Epub 2008 May 21. [PubMed:18499644 ]
  8. Hannun YA, Obeid LM: Ceramide: an intracellular signal for apoptosis. Trends Biochem Sci. 1995 Feb;20(2):73-7. [PubMed:7701566 ]
  9. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  10. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  11. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.