NP-MRD: Showing NP-Card for methyl (2e)-2-[(1r)-1-hydroxy-2-oxopropyl]tridec-2-enoate (NP0215598)

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Record Information

Version

2.0

Created at

2022-09-05 15:16:07 UTC

Updated at

2022-09-05 15:16:07 UTC

NP-MRD ID

NP0215598

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2e)-2-[(1r)-1-hydroxy-2-oxopropyl]tridec-2-enoate

Description

Secokotomolide belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. methyl (2e)-2-[(1r)-1-hydroxy-2-oxopropyl]tridec-2-enoate is found in Cinnamomum kotoense. methyl (2e)-2-[(1r)-1-hydroxy-2-oxopropyl]tridec-2-enoate was first documented in 2005 (PMID: 16180806). Based on a literature review a small amount of articles have been published on Secokotomolide (PMID: 33062137) (PMID: 16792412) (PMID: 20198535) (PMID: 17958434).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 51 50  0  0  0  0  0  0  0  0999 V2000
    7.3063   -0.0146   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486    0.4683    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696    1.0820    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548    0.1638   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229   -1.0340   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -0.7102    0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    0.0238    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -0.8093   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -0.1352   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    0.1681   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    0.8214   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910    0.2926   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220    1.1364   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080    2.2941   -1.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1207    0.6783   -0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1273    1.5579   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065   -1.0513    0.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8534   -1.9323   -0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584   -1.1691    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224   -0.3683    1.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -1.9990    2.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216   -1.1148   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3035    0.2753    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513    0.4687   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566    1.2815    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9098   -0.3261    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380    1.4481    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    1.9859   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264   -0.2118   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    0.7550   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601   -1.7723   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049   -1.5363    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -0.2136    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770   -1.6957    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    1.0450    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    0.1381    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -1.7929   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -1.0400   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    0.8333   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -0.7243   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -0.5822    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166    1.0092    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944    1.8595   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3282    2.3888   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0952    0.9980   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628    1.9774   -2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315   -1.5165   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -2.8461    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6372   -0.7439    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603    0.7260    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8658   -0.5367    2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 17 47  1  6
 18 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
M  END


  Mrv1652309052217162D          

 21 20  0  0  1  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3802    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    0.7954    0.0000 O   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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0215598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC\C=C(/[C@@H](O)C(C)=O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H30O4/c1-4-5-6-7-8-9-10-11-12-13-15(17(20)21-3)16(19)14(2)18/h13,16,19H,4-12H2,1-3H3/b15-13+/t16-/m0/s1

> <INCHI_KEY>
BEYWPGROMZUINL-MDJJKAFGSA-N

> <FORMULA>
C17H30O4

> <MOLECULAR_WEIGHT>
298.423

> <EXACT_MASS>
298.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.121461512921634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-2-[(1R)-1-hydroxy-2-oxopropyl]tridec-2-enoate

> <JCHEM_LOGP>
4.4342721130000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.56058708429832

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.892523882039246

> <JCHEM_PKA_STRONGEST_BASIC>
-3.869770382944229

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
84.6558

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-2-[(1R)-1-hydroxy-2-oxopropyl]tridec-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      23.910   7.645   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      25.244   5.335   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      26.578   6.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.577   3.795   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      21.243   3.025   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      23.910   3.025   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.244   3.795   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      23.910   1.485   0.000  0.00  0.00           O+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   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₃₀O₄

Average Mass

298.4230 Da

Monoisotopic Mass

298.21441 Da

IUPAC Name

methyl (2E)-2-[(1R)-1-hydroxy-2-oxopropyl]tridec-2-enoate

Traditional Name

methyl (2E)-2-[(1R)-1-hydroxy-2-oxopropyl]tridec-2-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC\C=C(/[C@@H](O)C(C)=O)C(=O)OC

InChI Identifier

InChI=1S/C17H30O4/c1-4-5-6-7-8-9-10-11-12-13-15(17(20)21-3)16(19)14(2)18/h13,16,19H,4-12H2,1-3H3/b15-13+/t16-/m0/s1

InChI Key

BEYWPGROMZUINL-MDJJKAFGSA-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
Cinnamomum kotoense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Gamma-keto acid
Beta-hydroxy acid
Fatty acid ester
Acyloin
Hydroxy acid
Keto acid
Alpha-hydroxy ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.43	ChemAxon
pKa (Strongest Acidic)	10.89	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	84.66 m³·mol⁻¹	ChemAxon
Polarizability	36.12 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

9891084

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11716363

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li J, Chen CY, Huang JY, Wang L, Xu Z, Kang W, Lin MH, Wang HD: Isokotomolide A from Cinnamomum kotoense Induce Melanoma Autophagy and Apoptosis In Vivo and In Vitro. Oxid Med Cell Longev. 2020 Sep 26;2020:3425147. doi: 10.1155/2020/3425147. eCollection 2020. [PubMed:33062137 ]
Chen CH, Lo WL, Liu YC, Chen CY: Chemical and cytotoxic constituents from the leaves of Cinnamomum kotoense. J Nat Prod. 2006 Jun;69(6):927-33. doi: 10.1021/np060107l. [PubMed:16792412 ]
Cheng MJ, Wang TA, Lee SJ, Chen IS: A new butanolide and a new secobutanolide from Litsea lii var. nunkao-tahangensis. Nat Prod Res. 2010 Apr;24(7):647-56. doi: 10.1080/14786410903098277. [PubMed:20198535 ]
Lee SI, Hwang GS, Shin SC, Lee TG, Jo RH, Ryu DH: A highly E-stereoselective approach to beta-iodo Morita-Baylis-Hillman esters: synthesis of secokotomolide A. Org Lett. 2007 Nov 22;9(24):5087-9. doi: 10.1021/ol702134w. Epub 2007 Oct 25. [PubMed:17958434 ]
Chen FC, Peng CF, Tsai IL, Chen IS: Antitubercular constituents from the stem wood of Cinnamomum kotoense. J Nat Prod. 2005 Sep;68(9):1318-23. doi: 10.1021/np0580210. [PubMed:16180806 ]
LOTUS database [Link]

Showing NP-Card for methyl (2e)-2-[(1r)-1-hydroxy-2-oxopropyl]tridec-2-enoate (NP0215598)

MOL for NP0215598 (methyl (2e)-2-[(1r)-1-hydroxy-2-oxopropyl]tridec-2-enoate)

3D MOL for NP0215598 (methyl (2e)-2-[(1r)-1-hydroxy-2-oxopropyl]tridec-2-enoate)

3D SDF for NP0215598 (methyl (2e)-2-[(1r)-1-hydroxy-2-oxopropyl]tridec-2-enoate)

3D-SDF for NP0215598 (methyl (2e)-2-[(1r)-1-hydroxy-2-oxopropyl]tridec-2-enoate)

PDB for NP0215598 (methyl (2e)-2-[(1r)-1-hydroxy-2-oxopropyl]tridec-2-enoate)

3D PDB for NP0215598 (methyl (2e)-2-[(1r)-1-hydroxy-2-oxopropyl]tridec-2-enoate)

SMILES for NP0215598 (methyl (2e)-2-[(1r)-1-hydroxy-2-oxopropyl]tridec-2-enoate)

INCHI for NP0215598 (methyl (2e)-2-[(1r)-1-hydroxy-2-oxopropyl]tridec-2-enoate)

Structure for NP0215598 (methyl (2e)-2-[(1r)-1-hydroxy-2-oxopropyl]tridec-2-enoate)

3D Structure for NP0215598 (methyl (2e)-2-[(1r)-1-hydroxy-2-oxopropyl]tridec-2-enoate)