Np mrd loader

Showing NP-Card for 18-hydroxy-18-pentadecyltetratriacontan-17-one (NP0231962)

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Record Information
Version2.0
Created at2022-09-06 13:02:00 UTC
Updated at2022-09-06 13:02:00 UTC
NP-MRD IDNP0231962
Secondary Accession NumbersNone
Natural Product Identification
Common Name18-hydroxy-18-pentadecyltetratriacontan-17-one
Description18-Hydroxy-18-pentadecyltetratriacontan-17-one belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups. 18-hydroxy-18-pentadecyltetratriacontan-17-one is found in Senna auriculata. 18-Hydroxy-18-pentadecyltetratriacontan-17-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0231962 (18-hydroxy-18-pentadecyltetratriacontan-17-one)


  Mrv1533004161515082D          

 51 50  0  0  0  0            999 V2000
    5.9961   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296   -5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5546   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4302   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1447   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8591   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5736   -4.6993    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  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 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
 50 51  1  0  0  0  0
M  END
Download

3D MOL for NP0231962 (18-hydroxy-18-pentadecyltetratriacontan-17-one)

Download
3D SDF for NP0231962 (18-hydroxy-18-pentadecyltetratriacontan-17-one)

  Mrv1533004161515082D          

 51 50  0  0  0  0            999 V2000
    5.9961   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296   -5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5546   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4302   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1447   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8591   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5736   -4.6993    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  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 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
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231962

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCC(=O)C(O)(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H98O2/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48(50)49(51,46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51H,4-47H2,1-3H3

> <INCHI_KEY>
CMCNRPUYUIRSFU-UHFFFAOYSA-N

> <FORMULA>
C49H98O2

> <MOLECULAR_WEIGHT>
719.321

> <EXACT_MASS>
718.756682396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
103.90548422850055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-hydroxy-18-pentadecyltetratriacontan-17-one

> <ALOGPS_LOGP>
10.91

> <JCHEM_LOGP>
20.26345779266667

> <ALOGPS_LOGS>
-7.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.708355249685173

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.046661964538131

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6531883916445924

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
229.4201

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-hydroxy-18-pentadecyltetratriacontan-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0231962 (18-hydroxy-18-pentadecyltetratriacontan-17-one)
Download
PDB for NP0231962 (18-hydroxy-18-pentadecyltetratriacontan-17-one)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      11.193  -8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.526  -8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860  -8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.194  -8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.527  -8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.861  -8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.195  -8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528  -8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.862  -8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.196  -8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.529  -8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.863  -8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.197  -8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.530  -8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.864  -8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.198  -8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.532  -8.002   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      32.532  -6.462   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      33.865  -8.772   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      33.095 -10.106   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      34.635  -7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.175  -7.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.945  -6.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.175  -4.771   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.945  -3.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.175  -2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.945  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.175   0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.945   1.897   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.175   3.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.945   4.565   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.175   5.898   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.945   7.232   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.175   8.566   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.945   9.899   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.199  -9.542   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.533  -8.772   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.866  -9.542   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      39.200  -8.772   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.534  -9.542   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      41.867  -8.772   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      43.201  -9.542   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.535  -8.772   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      45.868  -9.542   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      47.202  -8.772   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      48.536  -9.542   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      49.869  -8.772   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      51.203  -9.542   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      52.537  -8.772   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      53.870  -9.542   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      55.204  -8.772   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   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   36                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
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                                                            
CONECT   36   19   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   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

Download
3D PDB for NP0231962 (18-hydroxy-18-pentadecyltetratriacontan-17-one)
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SMILES for NP0231962 (18-hydroxy-18-pentadecyltetratriacontan-17-one)
CCCCCCCCCCCCCCCCC(=O)C(O)(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
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INCHI for NP0231962 (18-hydroxy-18-pentadecyltetratriacontan-17-one)
InChI=1S/C49H98O2/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48(50)49(51,46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51H,4-47H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC49H98O2
Average Mass719.3210 Da
Monoisotopic Mass718.75668 Da
IUPAC Name18-hydroxy-18-pentadecyltetratriacontan-17-one
Traditional Name18-hydroxy-18-pentadecyltetratriacontan-17-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCC(=O)C(O)(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C49H98O2/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48(50)49(51,46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51H,4-47H2,1-3H3
InChI KeyCMCNRPUYUIRSFU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Senna auriculataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAcyloins  
Alternative Parents
Substituents
  • Acyloin
    • 

  • Tertiary alcohol
    • 

  • Alpha-hydroxy ketone
    • 

  • Ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP10.91ALOGPS
logP20.26ChemAxon
logS-7.8ALOGPS
pKa (Strongest Acidic)13.05ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity229.42 m³·mol⁻¹ChemAxon
Polarizability103.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]