NP-MRD: Showing NP-Card for timuramide C (NP0043127)

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Record Information

Version

1.0

Created at

2021-06-21 00:37:19 UTC

Updated at

2021-06-30 00:18:38 UTC

NP-MRD ID

NP0043127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

timuramide C

Provided By

JEOL Database JEOL Logo

Description

Timuramide C belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. timuramide C is found in Zanthoxylum armatum. It was first documented in 2021 (PMID: 34130365). Based on a literature review a significant number of articles have been published on timuramide C (PMID: 34130354) (PMID: 34130353) (PMID: 34130351) (PMID: 34130347).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102373D          

 40 39  0  0  0  0            999 V2000
   -2.7725   -2.1264   -2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -1.5780   -2.9536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4572   -1.9321   -4.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.1446   -2.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -2.1583   -2.2539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1049   -1.7753   -0.8560 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528   -0.5745   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    0.2616   -1.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -0.3862    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    0.7182    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    1.0266    2.9248 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5669    2.2938    3.3592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8733    2.0415    3.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428    2.0313    2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    2.2348    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    1.8824    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477    1.9451   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    2.6551   -1.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630    0.9842   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -1.8307   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -3.2191   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -1.7206   -2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -1.4983   -4.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -1.5169   -4.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -3.0154   -4.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    0.1751   -2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -1.8165   -2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -3.2535   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -2.4191   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -1.1460    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    1.4650    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929    1.1826    3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    0.1709    3.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    2.6973    4.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    3.0840    2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    1.8372    4.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160    1.8064    3.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    2.6280    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220    1.4341    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    0.8333   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  2  0  0  0  0
 12 11  1  0  0  0  0
  9  7  1  0  0  0  0
 13 12  1  0  0  0  0
 16 17  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
 11 10  1  0  0  0  0
  2  4  1  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  5  2  1  0  0  0  0
 17 19  1  0  0  0  0
 10  9  2  0  0  0  0
 17 18  2  0  0  0  0
 13 36  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 10 31  1  0  0  0  0
  9 30  1  0  0  0  0
  6 29  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
 14 37  1  0  0  0  0
 16 39  1  0  0  0  0
 15 38  1  0  0  0  0
  4 26  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
 19 40  1  0  0  0  0
M  END

     RDKit          3D

 40 39  0  0  0  0  0  0  0  0999 V2000
   -2.7725   -2.1264   -2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -1.5780   -2.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -1.9321   -4.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.1446   -2.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -2.1583   -2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -1.7753   -0.8560 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528   -0.5745   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    0.2616   -1.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -0.3862    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    0.7182    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    1.0266    2.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    2.2938    3.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    2.0415    3.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428    2.0313    2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    2.2348    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    1.8824    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477    1.9451   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    2.6551   -1.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630    0.9842   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -1.8307   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -3.2191   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -1.7206   -2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -1.4983   -4.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -1.5169   -4.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -3.0154   -4.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    0.1751   -2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -1.8165   -2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -3.2535   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -2.4191   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -1.1460    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    1.4650    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929    1.1826    3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    0.1709    3.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    2.6973    4.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    3.0840    2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    1.8372    4.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160    1.8064    3.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    2.6280    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220    1.4341    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    0.8333   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 14 15  1  0
 16 15  2  0
 12 11  1  0
  9  7  1  0
 13 12  1  0
 16 17  1  0
  7  6  1  0
  8  7  2  0
 11 10  1  0
  2  4  1  0
  6  5  1  0
  2  1  1  0
  2  3  1  0
  5  2  1  0
 17 19  1  0
 10  9  2  0
 17 18  2  0
 13 36  1  0
 12 34  1  0
 12 35  1  0
 11 32  1  0
 11 33  1  0
 10 31  1  0
  9 30  1  0
  6 29  1  0
  5 27  1  0
  5 28  1  0
 14 37  1  0
 16 39  1  0
 15 38  1  0
  4 26  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
 19 40  1  0
M  END


  Mrv1652306212102373D          

 40 39  0  0  0  0            999 V2000
   -2.7725   -2.1264   -2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -1.5780   -2.9536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4572   -1.9321   -4.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.1446   -2.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -2.1583   -2.2539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1049   -1.7753   -0.8560 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528   -0.5745   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    0.2616   -1.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -0.3862    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    0.7182    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    1.0266    2.9248 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5669    2.2938    3.3592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8733    2.0415    3.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428    2.0313    2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    2.2348    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    1.8824    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477    1.9451   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    2.6551   -1.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630    0.9842   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -1.8307   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -3.2191   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -1.7206   -2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -1.4983   -4.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -1.5169   -4.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -3.0154   -4.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    0.1751   -2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -1.8165   -2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -3.2535   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -2.4191   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -1.1460    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    1.4650    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929    1.1826    3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    0.1709    3.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    2.6973    4.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    3.0840    2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    1.8372    4.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160    1.8064    3.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    2.6280    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220    1.4341    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    0.8333   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  2  0  0  0  0
 12 11  1  0  0  0  0
  9  7  1  0  0  0  0
 13 12  1  0  0  0  0
 16 17  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
 11 10  1  0  0  0  0
  2  4  1  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  5  2  1  0  0  0  0
 17 19  1  0  0  0  0
 10  9  2  0  0  0  0
 17 18  2  0  0  0  0
 13 36  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 10 31  1  0  0  0  0
  9 30  1  0  0  0  0
  6 29  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
 14 37  1  0  0  0  0
 16 39  1  0  0  0  0
 15 38  1  0  0  0  0
  4 26  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043127

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO4/c1-14(2,19)11-15-12(16)9-7-5-3-4-6-8-10-13(17)18/h4,6-10,19H,3,5,11H2,1-2H3,(H,15,16)(H,17,18)/b6-4-,9-7+,10-8+

> <INCHI_KEY>
DVOXESAFNOOTKJ-DILYWIELSA-N

> <FORMULA>
C14H21NO4

> <MOLECULAR_WEIGHT>
267.325

> <EXACT_MASS>
267.14705816

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.41172842301727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4Z,8E)-9-[(2-hydroxy-2-methylpropyl)carbamoyl]nona-2,4,8-trienoic acid

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.326437478333333

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.976153070512407

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.949147001919959

> <JCHEM_PKA_STRONGEST_BASIC>
-0.13451036295747432

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
76.5144

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z,8E)-9-[(2-hydroxy-2-methylpropyl)carbamoyl]nona-2,4,8-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 40 39  0  0  0  0  0  0  0  0999 V2000
   -2.7725   -2.1264   -2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -1.5780   -2.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -1.9321   -4.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.1446   -2.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -2.1583   -2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -1.7753   -0.8560 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528   -0.5745   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    0.2616   -1.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -0.3862    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    0.7182    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    1.0266    2.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    2.2938    3.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    2.0415    3.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428    2.0313    2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    2.2348    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    1.8824    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477    1.9451   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    2.6551   -1.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630    0.9842   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -1.8307   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -3.2191   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -1.7206   -2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -1.4983   -4.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -1.5169   -4.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -3.0154   -4.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    0.1751   -2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -1.8165   -2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -3.2535   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -2.4191   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -1.1460    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    1.4650    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929    1.1826    3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    0.1709    3.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    2.6973    4.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    3.0840    2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    1.8372    4.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160    1.8064    3.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    2.6280    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220    1.4341    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    0.8333   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 14 15  1  0
 16 15  2  0
 12 11  1  0
  9  7  1  0
 13 12  1  0
 16 17  1  0
  7  6  1  0
  8  7  2  0
 11 10  1  0
  2  4  1  0
  6  5  1  0
  2  1  1  0
  2  3  1  0
  5  2  1  0
 17 19  1  0
 10  9  2  0
 17 18  2  0
 13 36  1  0
 12 34  1  0
 12 35  1  0
 11 32  1  0
 11 33  1  0
 10 31  1  0
  9 30  1  0
  6 29  1  0
  5 27  1  0
  5 28  1  0
 14 37  1  0
 16 39  1  0
 15 38  1  0
  4 26  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
 19 40  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.773  -2.126  -2.321  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.492  -1.578  -2.954  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.457  -1.932  -4.442  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.548  -0.145  -2.870  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.235  -2.158  -2.254  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.105  -1.775  -0.856  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.453  -0.575  -0.498  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.809   0.262  -1.320  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.574  -0.386   0.971  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.160   0.718   1.460  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.322   1.027   2.925  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.567   2.294   3.359  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.873   2.042   3.730  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.943   2.031   2.918  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.899   2.235   1.490  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.897   1.882   0.669  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.648   1.945  -0.776  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.849   2.655  -1.354  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.363   0.984  -1.380  0.00  0.00           O+0
HETATM   20  H   UNK     0      -2.851  -1.831  -1.269  0.00  0.00           H+0
HETATM   21  H   UNK     0      -2.814  -3.219  -2.377  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.660  -1.721  -2.821  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.574  -1.498  -4.924  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.328  -1.517  -4.964  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.442  -3.015  -4.600  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.652   0.175  -2.609  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.669  -1.817  -2.774  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.245  -3.253  -2.288  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.422  -2.419  -0.145  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.169  -1.146   1.625  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.552   1.465   0.769  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.393   1.183   3.104  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.025   0.171   3.544  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.059   2.697   4.254  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.649   3.084   2.604  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.046   1.837   4.786  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.916   1.806   3.353  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.979   2.628   1.061  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.822   1.434   1.004  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.880   0.833  -2.234  0.00  0.00           H+0
CONECT    1    2   20   21   22                                             
CONECT    2    4    1    3    5                                             
CONECT    3    2   23   24   25                                             
CONECT    4    2   26                                                       
CONECT    5    6    2   27   28                                             
CONECT    6    7    5   29                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10   30                                                  
CONECT   10   11    9   31                                                  
CONECT   11   12   10   32   33                                             
CONECT   12   11   13   34   35                                             
CONECT   13   14   12   36                                                  
CONECT   14   13   15   37                                                  
CONECT   15   14   16   38                                                  
CONECT   16   15   17   39                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   40                                                       
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   19                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

RDKit          3D

40 39  0  0  0  0  0  0  0  0999 V2000
   -2.7725   -2.1264   -2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -1.5780   -2.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -1.9321   -4.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.1446   -2.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -2.1583   -2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -1.7753   -0.8560 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528   -0.5745   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    0.2616   -1.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -0.3862    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    0.7182    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    1.0266    2.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    2.2938    3.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    2.0415    3.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428    2.0313    2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    2.2348    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    1.8824    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477    1.9451   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    2.6551   -1.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630    0.9842   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -1.8307   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -3.2191   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -1.7206   -2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -1.4983   -4.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -1.5169   -4.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -3.0154   -4.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    0.1751   -2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -1.8165   -2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -3.2535   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -2.4191   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -1.1460    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    1.4650    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929    1.1826    3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    0.1709    3.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    2.6973    4.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    3.0840    2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    1.8372    4.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160    1.8064    3.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    2.6280    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220    1.4341    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    0.8333   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 14 15  1  0
 16 15  2  0
 12 11  1  0
  9  7  1  0
 13 12  1  0
 16 17  1  0
  7  6  1  0
  8  7  2  0
 11 10  1  0
  2  4  1  0
  6  5  1  0
  2  1  1  0
  2  3  1  0
  5  2  1  0
 17 19  1  0
 10  9  2  0
 17 18  2  0
 13 36  1  0
 12 34  1  0
 12 35  1  0
 11 32  1  0
 11 33  1  0
 10 31  1  0
  9 30  1  0
  6 29  1  0
  5 27  1  0
  5 28  1  0
 14 37  1  0
 16 39  1  0
 15 38  1  0
  4 26  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
 19 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₁NO₄

Average Mass

267.3250 Da

Monoisotopic Mass

267.14706 Da

IUPAC Name

(2E,4Z,8E)-9-[(2-hydroxy-2-methylpropyl)carbamoyl]nona-2,4,8-trienoic acid

Traditional Name

(2E,4Z,8E)-9-[(2-hydroxy-2-methylpropyl)carbamoyl]nona-2,4,8-trienoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C(=O)N([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C14H21NO4/c1-14(2,19)11-15-12(16)9-7-5-3-4-6-8-10-13(17)18/h4,6-10,19H,3,5,11H2,1-2H3,(H,15,16)(H,17,18)/b6-4-,9-7+,10-8+

InChI Key

DVOXESAFNOOTKJ-DILYWIELSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Zanthoxylum armatum	JEOL database	Devkota, K. P., et al, J. Nat. Prod. 76, 59 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Amino fatty acid
Branched fatty acid
Hydroxy fatty acid
N-acyl-amine
Unsaturated fatty acid
Tertiary alcohol
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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	1.86	ALOGPS
logP	1.33	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-0.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	76.51 m³·mol⁻¹	ChemAxon
Polarizability	28.41 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

29417761

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71524339

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Han HS, Cho SH, Park MS, Sung KH, Lee KM: Comparison of Bone Mineral Density and Markers of Bone Turnover in Osteoporotic Women after 6-Month Treatment with Alendronate or Bazedoxifene: A Randomized Controlled Trial. J Bone Metab. 2021 May;28(2):131-137. doi: 10.11005/jbm.2021.28.2.131. Epub 2021 May 31. [PubMed:34130365 ]
Samaras T, Christ A, Kuster N: Compliance Assessment of the Epithelial or Absorbed Power Density Below 10 GHz Using SAR Measurement Systems. Bioelectromagnetics. 2021 Jun 15. doi: 10.1002/bem.22355. [PubMed:34130354 ]
Andleeb F, Katta N, Gruslova A, Muralidharan B, Estrada A, McElroy AB, Ullah H, Brenner AJ, Milner TE: Differentiation of Brain Tumor Microvasculature From Normal Vessels Using Optical Coherence Angiography. Lasers Surg Med. 2021 Jun 15. doi: 10.1002/lsm.23446. [PubMed:34130353 ]
Li L, Qu M, Yang L, Liu J, Wang Q, Zhong P, Zeng Y, Wang T, Xiao H, Liu D, Huang X, Wang J, Zhou J: Effects of Ultrashort Wave Therapy on Inflammation and Macrophage Polarization after Acute Lung Injury in Rats. Bioelectromagnetics. 2021 Jun 15. doi: 10.1002/bem.22353. [PubMed:34130351 ]
Woods AI, Paiva J, Primrose DM, Blanco AN, Sanchez-Luceros A: Type 2A and 2M von Willebrand Disease: Differences in Phenotypic Parameters According to the Affected Domain by Disease-Causing Variants and Assessment of Pathophysiological Mechanisms. Semin Thromb Hemost. 2021 Jun 15. doi: 10.1055/s-0041-1726097. [PubMed:34130347 ]
Devkota, K. P., et al. (2013). Devkota, K. P., et al, J. Nat. Prod. 76, 59 (2013). J. Nat. Prod..

Showing NP-Card for timuramide C (NP0043127)

MOL for NP0043127 (timuramide C)

3D MOL for NP0043127 (timuramide C)

3D SDF for NP0043127 (timuramide C)

3D-SDF for NP0043127 (timuramide C)

PDB for NP0043127 (timuramide C)

3D PDB for NP0043127 (timuramide C)

SMILES for NP0043127 (timuramide C)

INCHI for NP0043127 (timuramide C)

Structure for NP0043127 (timuramide C)

3D Structure for NP0043127 (timuramide C)