NP-MRD: Showing NP-Card for 2-hydroxy-n-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanimidic acid (NP0195894)

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Record Information

Version

2.0

Created at

2022-09-04 13:50:47 UTC

Updated at

2022-09-04 13:50:47 UTC

NP-MRD ID

NP0195894

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-n-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanimidic acid

Description

2-Hydroxy-N-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanimidic acid belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. 2-hydroxy-n-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanimidic acid is found in Piper betle. 2-Hydroxy-N-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171500102D          

 50 49  0  0  0  0            999 V2000
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   11.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7591   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1881   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9025   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6170   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3315   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0460   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7604   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4749   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1894   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9038   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6183   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  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  0  0  0  0
M  END


  Mrv1533004171500102D          

 50 49  0  0  0  0            999 V2000
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   11.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7591   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1881   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9025   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6170   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3315   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0460   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7604   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4749   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1894   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9038   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6183   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  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  0  0  0  0
M  END
> <DATABASE_ID>
NP0195894

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCC=CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H87NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h29,31,40-43,46-49H,3-28,30,32-39H2,1-2H3,(H,45,50)

> <INCHI_KEY>
UATBZUNZVILTAU-UHFFFAOYSA-N

> <FORMULA>
C44H87NO5

> <MOLECULAR_WEIGHT>
710.182

> <EXACT_MASS>
709.658424905

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
95.51143191860446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanamide

> <ALOGPS_LOGP>
9.66

> <JCHEM_LOGP>
13.209164805999999

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.419153930284462

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.682085069886003

> <JCHEM_PKA_STRONGEST_BASIC>
-2.791725579764262

> <JCHEM_POLAR_SURFACE_AREA>
110.02000000000001

> <JCHEM_REFRACTIVITY>
214.7934

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      29.673  18.672   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.006  19.442   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.674  19.442   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.007  18.672   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.341  19.442   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.675  18.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.008  19.442   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.342  18.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.676  19.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.009  18.672   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.343  19.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.677  18.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.010  19.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.344  18.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      49.678  19.442   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      51.012  18.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      52.345  19.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      53.679  18.672   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      55.013  19.442   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      56.346  18.672   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      57.680  19.442   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      59.014  18.672   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      59.014  17.132   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      60.347  19.442   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      60.347  20.982   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      61.681  18.672   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      63.015  19.442   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      63.015  20.982   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      64.348  21.752   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      64.348  18.672   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      64.348  17.132   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      65.682  19.442   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      65.682  20.982   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      67.016  18.672   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      68.349  19.442   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      69.683  18.672   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      71.017  19.442   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      72.350  18.672   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      73.684  19.442   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      75.018  18.672   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      76.351  19.442   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      77.685  18.672   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      79.019  19.442   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      80.352  18.672   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      81.686  19.442   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      83.020  18.672   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      84.353  19.442   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      85.687  18.672   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      87.021  19.442   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   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   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                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-N-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanimidate	Generator

Chemical Formula

C₄₄H₈₇NO₅

Average Mass

710.1820 Da

Monoisotopic Mass

709.65842 Da

IUPAC Name

2-hydroxy-N-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanamide

Traditional Name

2-hydroxy-N-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCC=CCCCCCCCCCCC

InChI Identifier

InChI=1S/C44H87NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h29,31,40-43,46-49H,3-28,30,32-39H2,1-2H3,(H,45,50)

InChI Key

UATBZUNZVILTAU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Piper betle	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Phytoceramides

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 Framework

Aliphatic acyclic 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	9.66	ALOGPS
logP	13.21	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	12.68	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.02 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	214.79 m³·mol⁻¹	ChemAxon
Polarizability	95.51 Å³	ChemAxon
Number of Rings	0	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-n-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanimidic acid (NP0195894)

MOL for NP0195894 (2-hydroxy-n-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanimidic acid)

3D MOL for NP0195894 (2-hydroxy-n-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanimidic acid)

3D SDF for NP0195894 (2-hydroxy-n-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanimidic acid)

3D-SDF for NP0195894 (2-hydroxy-n-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanimidic acid)

PDB for NP0195894 (2-hydroxy-n-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanimidic acid)

3D PDB for NP0195894 (2-hydroxy-n-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanimidic acid)

SMILES for NP0195894 (2-hydroxy-n-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanimidic acid)

INCHI for NP0195894 (2-hydroxy-n-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanimidic acid)

Structure for NP0195894 (2-hydroxy-n-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanimidic acid)

3D Structure for NP0195894 (2-hydroxy-n-(1,3,4-trihydroxyicos-8-en-2-yl)tetracosanimidic acid)