NP-MRD: Showing NP-Card for Erythrodiol 3-palmitate (NP0137024)

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Record Information

Version

2.0

Created at

2022-05-30 16:39:19 UTC

Updated at

2022-05-30 16:39:19 UTC

NP-MRD ID

NP0137024

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Erythrodiol 3-palmitate

Description

Erythrodiol 3-palmitate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Erythrodiol 3-palmitate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Erythrodiol 3-palmitate has been detected, but not quantified in, fruits. Erythrodiol 3-palmitate is found in Diospyros maritima, Diploknema butyracea, Genista tricuspidata, Gentiana lutea and Swertia angustifolia. This could make erythrodiol 3-palmitate a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241210052D          

 49 53  0  0  0  0            999 V2000
    8.5689    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5689    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8539    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8539   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1402   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1402    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1402    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3846    2.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8539    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    2.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376   -2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -2.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971   -2.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240   -1.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0019   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1430   -1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8567   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5703   -1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2840   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  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
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  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
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  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
 27 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 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
M  END

     RDKit          3D

129133  0  0  0  0  0  0  0  0999 V2000
   14.3588   -0.5301   -2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2715   -1.0879   -3.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0316   -0.2382   -3.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6564   -0.3483   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4094    0.4813   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1173    0.3115    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9211    1.0594    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278    0.6932    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1959   -0.7088    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0233   -1.3509    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -0.8895    2.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3298    0.4613    3.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    0.7737    4.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995    0.7417    3.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    1.7276    2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    1.6942    2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    2.4919    2.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886    0.8495    1.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150    0.9198    0.8848 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1247    1.2632   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    1.4145   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    0.2134   -0.4551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7311   -0.8574   -1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -0.3236    0.8897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4714    0.5109    1.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9378    0.0870    1.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    0.6993    0.5700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5139    2.1832    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137    0.3404   -0.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0701    1.2362   -1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4871    0.7907   -1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2861    0.3406   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6889   -0.0935   -1.3132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7728    0.7760   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3866   -1.5654    0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -0.5794    2.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3739   -0.6693   -2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.0516   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2063    0.5580   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5767   -1.0518   -4.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0538   -2.1281   -2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2057   -0.6524   -3.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2444    0.8250   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4465   -1.3922   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6122    1.7833    4.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -0.2916    3.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48125  1  0
 48126  1  0
 49127  1  0
 49128  1  0
 49129  1  0
M  END


  Mrv0541 02241210052D          

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   -9.2840   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 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
M  END
> <DATABASE_ID>
NP0137024

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CO)CCC32C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-26-27-43(6)37(42(39,4)5)25-28-45(8)38(43)24-23-35-36-33-41(2,3)29-31-46(36,34-47)32-30-44(35,45)7/h23,36-39,47H,9-22,24-34H2,1-8H3

> <INCHI_KEY>
ZOXWEJMCUKRYDD-UHFFFAOYSA-N

> <FORMULA>
C46H80O3

> <MOLECULAR_WEIGHT>
681.1256

> <EXACT_MASS>
680.610746426

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
88.79872263314337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoate

> <ALOGPS_LOGP>
10.53

> <JCHEM_LOGP>
13.043423579999999

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.92077743176088

> <JCHEM_PKA_STRONGEST_BASIC>
-1.083851473894557

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
207.27340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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  C   UNK     0      15.995   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.995   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.661   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.661  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.328  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.994  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.994  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.995   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.330   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.328   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.328   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.994   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.661   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.327   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.327  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.661  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.661  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.327  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.992  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.992  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.992   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.651   5.031   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.661   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.672   5.031   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.660  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.325  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.325  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.990  -3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.669  -5.031   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.660  -3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.648  -5.031   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.431  -2.875   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.655  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.321  -3.850   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.655  -1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.012  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.344  -3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.676  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.008  -3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.340  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.673  -3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.005  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.337  -3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.669  -3.083   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.001  -3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.334  -3.083   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.666  -3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -15.998  -3.083   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -17.330  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8   11                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12   16                                             
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8                                                            
CONECT   10   11   23                                                       
CONECT   11    3   10   12                                                  
CONECT   12    6   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16    6   15   17   32                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   15   19   21   25                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    1   10   22   24                                             
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   33                                                       
CONECT   29   30                                                            
CONECT   30   19   27   29   31                                             
CONECT   31   30                                                            
CONECT   32   16                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33   36                                                       
CONECT   35   33                                                            
CONECT   36   34   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                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
Erythrodiol 3-palmitic acid	Generator
Erythrodiol 3-O-palmitate	HMDB
8a-(Hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoic acid	Generator

Chemical Formula

C₄₆H₈₀O₃

Average Mass

681.1256 Da

Monoisotopic Mass

680.61075 Da

IUPAC Name

8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoate

Traditional Name

8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CO)CCC32C)C1(C)C

InChI Identifier

InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-26-27-43(6)37(42(39,4)5)25-28-45(8)38(43)24-23-35-36-33-41(2,3)29-31-46(36,34-47)32-30-44(35,45)7/h23,36-39,47H,9-22,24-34H2,1-8H3

InChI Key

ZOXWEJMCUKRYDD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Diospyros maritima	LOTUS Database	35616633
Diploknema butyracea	LOTUS Database	35616633
Genista tricuspidata	LOTUS Database	35616633
Gentiana lutea	LOTUS Database	35616633
Swertia angustifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	10.53	ALOGPS
logP	13.04	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	18.92	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	207.27 m³·mol⁻¹	ChemAxon
Polarizability	88.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0034509

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013008

KNApSAcK ID

C00030213

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

124222344

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Erythrodiol 3-palmitate (NP0137024)

MOL for NP0137024 (Erythrodiol 3-palmitate)

3D MOL for NP0137024 (Erythrodiol 3-palmitate)

3D SDF for NP0137024 (Erythrodiol 3-palmitate)

3D-SDF for NP0137024 (Erythrodiol 3-palmitate)

PDB for NP0137024 (Erythrodiol 3-palmitate)

3D PDB for NP0137024 (Erythrodiol 3-palmitate)

SMILES for NP0137024 (Erythrodiol 3-palmitate)

INCHI for NP0137024 (Erythrodiol 3-palmitate)

Structure for NP0137024 (Erythrodiol 3-palmitate)

3D Structure for NP0137024 (Erythrodiol 3-palmitate)