NP-MRD: Showing NP-Card for triacontyl dotriacontanoate (NP0177227)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 15:02:16 UTC

Updated at

2022-09-03 15:02:16 UTC

NP-MRD ID

NP0177227

Secondary Accession Numbers

None

Natural Product Identification

Common Name

triacontyl dotriacontanoate

Description

Triacontyl dotriacontanoate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. triacontyl dotriacontanoate is found in Pedalium murex. Triacontyl dotriacontanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004191519262D          

 64 63  0  0  0  0            999 V2000
   36.4105   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1250   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8395   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5539   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2684   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9829   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6974   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4118   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1263   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8408   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5552   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2697   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9842   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6987   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.4131   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.1276   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8421   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.5565   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.2710   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.9855   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6999   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.4144   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.1289   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.8434   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.5578   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.2723   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.9868   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.7012   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.4157   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.1302   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.8447   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.5591   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.5591   20.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   59.2736   21.8466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   59.9881   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.7025   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.4170   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.1315   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.8460   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.5604   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.2749   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.9894   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.7038   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.4183   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.1328   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.8473   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.5617   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.2762   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.9907   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.7051   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.4196   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.1341   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.8485   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.5630   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.2775   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.9920   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.7064   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.4209   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.1354   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.8498   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   78.5643   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   79.2788   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   79.9933   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.7077   21.8466    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
 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  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 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
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END


  Mrv1533004191519262D          

 64 63  0  0  0  0            999 V2000
   36.4105   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1250   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8395   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5539   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2684   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9829   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6974   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4118   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1263   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8408   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5552   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2697   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9842   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6987   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.4131   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.1276   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8421   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.5565   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.2710   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.9855   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6999   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.4144   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.1289   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.8434   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.5578   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.2723   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.9868   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.7012   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.4157   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.1302   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.8447   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.5591   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.5591   20.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   59.2736   21.8466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   59.9881   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.7025   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.4170   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.1315   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.8460   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.5604   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.2749   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.9894   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.7038   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.4183   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.1328   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.8473   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.5617   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.2762   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.9907   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.7051   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.4196   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.1341   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.8485   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.5630   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.2775   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.9920   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.7064   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.4209   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.1354   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.8498   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   78.5643   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   79.2788   21.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   79.9933   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.7077   21.8466    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
 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  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 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
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0177227

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C62H124O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62(63)64-61-59-57-55-53-51-49-47-45-43-41-39-37-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-61H2,1-2H3

> <INCHI_KEY>
AOFRGJZNWFNDIW-UHFFFAOYSA-N

> <FORMULA>
C62H124O2

> <MOLECULAR_WEIGHT>
901.672

> <EXACT_MASS>
900.960133233

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
188

> <JCHEM_AVERAGE_POLARIZABILITY>
132.65230476567717

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triacontyl dotriacontanoate

> <ALOGPS_LOGP>
11.13

> <JCHEM_LOGP>
26.398259778333337

> <ALOGPS_LOGS>
-7.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0327278744240385

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
288.9683

> <JCHEM_ROTATABLE_BOND_COUNT>
60

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triacontyl dotriacontanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      67.966  40.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      69.300  40.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      70.634  40.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      71.967  40.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      73.301  40.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      74.635  40.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      75.968  40.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      77.302  40.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      78.636  40.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      79.969  40.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      81.303  40.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      82.637  40.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      83.970  40.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      85.304  40.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      86.638  40.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      87.972  40.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      89.305  40.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      90.639  40.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      91.973  40.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      93.306  40.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      94.640  40.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      95.974  40.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      97.307  40.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      98.641  40.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      99.975  40.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     101.308  40.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     102.642  40.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     103.976  40.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     105.309  40.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     106.643  40.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     107.977  40.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     109.310  40.010   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     109.310  38.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     110.644  40.780   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     111.978  40.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     113.311  40.780   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     114.645  40.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     115.979  40.780   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     117.312  40.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     118.646  40.780   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     119.980  40.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     121.313  40.780   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     122.647  40.010   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     123.981  40.780   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     125.315  40.010   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     126.648  40.780   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     127.982  40.010   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     129.316  40.780   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     130.649  40.010   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     131.983  40.780   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     133.317  40.010   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     134.650  40.780   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     135.984  40.010   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     137.318  40.780   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     138.651  40.010   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     139.985  40.780   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     141.319  40.010   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     142.652  40.780   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     143.986  40.010   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     145.320  40.780   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     146.653  40.010   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     147.987  40.780   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     149.321  40.010   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     150.654  40.780   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                                                       
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   34                                                  
CONECT   33   32                                                            
CONECT   34   32   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   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   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  126    0
END

View in JSmol

Synonyms

Value	Source
Triacontyl dotriacontanoic acid	Generator

Chemical Formula

C₆₂H₁₂₄O₂

Average Mass

901.6720 Da

Monoisotopic Mass

900.96013 Da

IUPAC Name

triacontyl dotriacontanoate

Traditional Name

triacontyl dotriacontanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C62H124O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62(63)64-61-59-57-55-53-51-49-47-45-43-41-39-37-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-61H2,1-2H3

InChI Key

AOFRGJZNWFNDIW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pedalium murex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Wax monoesters

Alternative Parents

Substituents

Wax monoester skeleton
Fatty alcohol ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	11.13	ALOGPS
logP	26.4	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	60	ChemAxon
Refractivity	288.97 m³·mol⁻¹	ChemAxon
Polarizability	132.65 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

85667894

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for triacontyl dotriacontanoate (NP0177227)

MOL for NP0177227 (triacontyl dotriacontanoate)

3D MOL for NP0177227 (triacontyl dotriacontanoate)

3D SDF for NP0177227 (triacontyl dotriacontanoate)

3D-SDF for NP0177227 (triacontyl dotriacontanoate)

PDB for NP0177227 (triacontyl dotriacontanoate)

3D PDB for NP0177227 (triacontyl dotriacontanoate)

SMILES for NP0177227 (triacontyl dotriacontanoate)

INCHI for NP0177227 (triacontyl dotriacontanoate)

Structure for NP0177227 (triacontyl dotriacontanoate)

3D Structure for NP0177227 (triacontyl dotriacontanoate)