NP-MRD: Showing NP-Card for 13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid (NP0256528)

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Record Information

Version

2.0

Created at

2022-09-07 21:23:43 UTC

Updated at

2022-09-07 21:23:43 UTC

NP-MRD ID

NP0256528

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid

Description

Lepidiumterpenyl ester belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Lepidiumterpenyl ester is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Lepidiumterpenyl ester has been detected, but not quantified in, brassicas. 13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid is found in Lepidium sativum. This could make lepidiumterpenyl ester a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061309222D          

 27 26  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4006   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1151   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9730   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6874   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9730   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19  2  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20  3  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21  4  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  2  0  0  0  0
 27 18  1  0  0  0  0
 27 23  1  0  0  0  0
M  END

     RDKit          3D

 69 68  0  0  0  0  0  0  0  0999 V2000
    8.6699   -1.7095    1.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4673   -0.5761    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194   -0.5644   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844   -0.2352   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453    1.0814   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387    1.5410    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.7447    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657    0.5916    0.6907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168    0.0404   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -0.5296   -1.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    0.0770   -0.6767 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2060   -0.8618    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    1.4810   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    1.9389   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699    1.7403   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211    0.4631   -0.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1599   -0.3681   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    0.6825    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961    1.3574   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297    1.5900    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3416    0.4378    0.6792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7681   -0.4283    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8474   -0.4078   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6726   -1.5344    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1824   -2.3682   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8790   -2.0433   -2.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9783   -3.4844   -0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8768   -2.6468    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6188   -1.6572    3.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    0.3191    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8178   -1.6152   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4052    0.0511   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279   -1.0347   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3801   -0.4495   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    1.8463   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988    1.2954   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039    2.5828    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637    1.9126    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043   -0.2545    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    1.1715    2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -0.3619   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -0.3446    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -1.6066    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -1.5100   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444    2.0281    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    1.9751   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    1.7667   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    3.1136   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    2.4571   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200    2.2142    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -0.1778    0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -0.9793   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333    0.2563   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -1.1065   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -0.3910    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    1.1973    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235    2.3937   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800    0.8666   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790    2.2517    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2004    2.2028   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2993    0.8956    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6094   -0.6562    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419    0.1331    2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294   -1.4271    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4795    0.2280   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111   -0.8673   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5237   -1.1576    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0964   -2.2082    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4328   -3.5751    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 27  1  0
 25 26  2  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 11  1  0
 11 12  1  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
 17 52  1  0
 17 53  1  0
 17 54  1  0
 16 51  1  1
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  1
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 27 69  1  0
 15 49  1  0
 15 50  1  0
 14 47  1  0
 14 48  1  0
 13 45  1  0
 13 46  1  0
 11 41  1  6
 12 42  1  0
 12 43  1  0
 12 44  1  0
  7 39  1  0
  7 40  1  0
  6 37  1  0
  6 38  1  0
  5 35  1  0
  5 36  1  0
  4 33  1  0
  4 34  1  0
  3 31  1  0
  3 32  1  0
  2 30  1  0
  1 28  1  0
  1 29  1  0
M  END


  Mrv0541 05061309222D          

 27 26  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4006   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1151   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9730   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6874   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9730   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19  2  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20  3  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21  4  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  2  0  0  0  0
 27 18  1  0  0  0  0
 27 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256528

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCCC(C)CCC(O)=O)CCCC(C)C(=O)OCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H42O4/c1-5-6-7-8-9-18-27-23(26)21(4)15-11-14-19(2)12-10-13-20(3)16-17-22(24)25/h5,19-21H,1,6-18H2,2-4H3,(H,24,25)

> <INCHI_KEY>
PASMASQJCDKBJK-UHFFFAOYSA-N

> <FORMULA>
C23H42O4

> <MOLECULAR_WEIGHT>
382.5772

> <EXACT_MASS>
382.308309832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.50983231608407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
7.219170568

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.044406408929648

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0685656172432845

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
111.10749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.057  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.281  -1.691   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.615  -1.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.946  -1.691   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.948  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.613  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.614  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.282  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.947  -4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.279  -4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.949  -4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.283  -3.231   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.281  -3.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.615  -3.231   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.616  -4.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      19.950  -3.231   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.616  -5.541   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.612  -5.541   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   18                                                       
CONECT   10   12   13                                                       
CONECT   11   14   15                                                       
CONECT   12   10   19                                                       
CONECT   13   10   20                                                       
CONECT   14   11   19                                                       
CONECT   15   11   21                                                       
CONECT   16   17   20                                                       
CONECT   17   16   22                                                       
CONECT   18    9   27                                                       
CONECT   19    2   12   14                                                  
CONECT   20    3   13   16                                                  
CONECT   21    4   15   23                                                  
CONECT   22   17   24   25                                                  
CONECT   23   21   26   27                                                  
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   23                                                            
CONECT   27   18   23                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Value	Source
13-(Hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoate	Generator

Chemical Formula

C₂₃H₄₂O₄

Average Mass

382.5772 Da

Monoisotopic Mass

382.30831 Da

IUPAC Name

13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid

Traditional Name

13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCCC(C)CCC(O)=O)CCCC(C)C(=O)OCCCCCC=C

InChI Identifier

InChI=1S/C23H42O4/c1-5-6-7-8-9-18-27-23(26)21(4)15-11-14-19(2)12-10-13-20(3)16-17-22(24)25/h5,19-21H,1,6-18H2,2-4H3,(H,24,25)

InChI Key

PASMASQJCDKBJK-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
Lepidium sativum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Long-chain fatty acid
Branched fatty acid
Fatty acid ester
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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	6.54	ALOGPS
logP	7.22	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	5.04	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	111.11 m³·mol⁻¹	ChemAxon
Polarizability	47.51 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

HMDB0036865

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015819

KNApSAcK ID

Not Available

Chemspider ID

9968992

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11794320

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid (NP0256528)

MOL for NP0256528 (13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid)

3D MOL for NP0256528 (13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid)

3D SDF for NP0256528 (13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid)

3D-SDF for NP0256528 (13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid)

PDB for NP0256528 (13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid)

3D PDB for NP0256528 (13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid)

SMILES for NP0256528 (13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid)

INCHI for NP0256528 (13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid)

Structure for NP0256528 (13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid)

3D Structure for NP0256528 (13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid)