NP-MRD: Showing NP-Card for methyl 6-chloro-5-[(7-methoxy-n-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate (NP0330880)

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Record Information

Version

1.0

Created at

2022-09-12 16:39:40 UTC

Updated at

2022-09-12 16:39:40 UTC

NP-MRD ID

NP0330880

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6-chloro-5-[(7-methoxy-n-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate

Description

Methyl 6-chloro-5-[(7-methoxy-N-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. methyl 6-chloro-5-[(7-methoxy-n-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate is found in Stylocheilus longicauda. Methyl 6-chloro-5-[(7-methoxy-N-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231515452D          

 31 30  0  0  0  0            999 V2000
   -0.1127   -3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384   -5.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485   -5.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186   -4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0688   -4.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2587   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8789   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3388   -2.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089   -1.2337    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6891   -2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9591   -1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4190   -1.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7692   -1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393   -0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4992   -0.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8494   -0.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1195    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

     RDKit          3D

 71 70  0  0  0  0  0  0  0  0999 V2000
   -8.2565    3.0570   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0100    1.6703    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6051    1.2521   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6294    2.2326    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258    2.2300   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440    1.0824   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -0.1609   -0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -1.2880   -0.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6219   -1.6703    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263   -2.7701    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -2.7398    1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811   -1.6277    2.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -1.0510    2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -1.9937    2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820   -3.1782    2.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071   -1.5832    1.9758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050   -2.5388    2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -0.2326    1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    0.0598    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -0.7904   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740   -2.4768   -0.4476 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    1.4789   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489    1.8561    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101    2.2087    1.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8093    1.8779   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7896    1.3475   -1.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    0.8543   -2.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9730    1.3757   -2.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9483    0.8602   -3.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -2.4026   -1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402   -2.7302   -2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9354    3.8236    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3350    3.1348   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6978    3.2315   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7526    0.9326   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9013    1.6608    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7141    1.1303   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4665    0.2205   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6754    2.2102    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307    3.2849   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1153    2.4191   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958    3.1871    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976    0.9591    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    1.4484   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344   -0.5949   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818    0.0666   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673   -0.9238   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962   -2.1104    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -0.8024    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -3.6613    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069   -3.6365    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -0.8387    2.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -2.0703    3.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -0.1883    2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -0.6098    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550   -3.5887    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -2.2915    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -2.4113    3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427    0.0161    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    0.4649    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -0.4240   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    1.6420   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    2.1122    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1390    2.9691   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6324    1.3476    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0440    1.2804   -4.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8824    1.1768   -4.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8575   -0.2449   -3.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -3.6290   -2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -3.0082   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722   -1.8940   -2.8471 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 19 20  2  0
 20 21  1  0
  8 30  1  0
 30 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  6
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 22 62  1  0
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 25 64  1  0
 25 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 20 61  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
M  END


  Mrv1533004231515452D          

 31 30  0  0  0  0            999 V2000
   -0.1127   -3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384   -5.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485   -5.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186   -4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0688   -4.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2587   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8789   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3388   -2.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089   -1.2337    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6891   -2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9591   -1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4190   -1.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7692   -1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393   -0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4992   -0.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8494   -0.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1195    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330880

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(CC=CCCC(=O)N(C)CC(CC(=O)CC(=O)OC)=CCl)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H40ClNO5/c1-5-6-7-8-10-13-22(30-3)14-11-9-12-15-23(28)26(2)19-20(18-25)16-21(27)17-24(29)31-4/h9,11,18,22H,5-8,10,12-17,19H2,1-4H3

> <INCHI_KEY>
YLHIQMKJWXSOGP-UHFFFAOYSA-N

> <FORMULA>
C24H40ClNO5

> <MOLECULAR_WEIGHT>
458.04

> <EXACT_MASS>
457.2595011

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.630974149668965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6-chloro-5-[(7-methoxy-N-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
4.686224831999998

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.85323414478002

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.88796517034559

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7275227061101973

> <JCHEM_POLAR_SURFACE_AREA>
72.91000000000001

> <JCHEM_REFRACTIVITY>
126.21149999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-chloro-5-[(7-methoxy-N-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -0.210  -5.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.302  -5.504   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.822  -6.377   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.830  -7.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.343  -7.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.351  -8.415   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.863  -8.124   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.871  -9.288   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.383  -8.997   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.392 -10.161   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.904  -9.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.408  -8.415   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.920  -8.124   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.928  -9.288   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      16.424  -6.668   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      15.416  -5.504   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.937  -6.377   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.441  -4.922   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.432  -3.758   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0      17.937  -2.303   0.000  0.00  0.00          Cl+0
HETATM   22  C   UNK     0      19.953  -4.631   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.457  -3.176   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      19.449  -2.012   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      21.969  -2.885   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.473  -1.430   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.465  -0.266   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      23.986  -1.139   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      24.490   0.316   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.367  -6.668   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.879  -6.377   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30    8   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

View in JSmol

Synonyms

Value	Source
Methyl 6-chloro-5-[(7-methoxy-N-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoic acid	Generator

Chemical Formula

C₂₄H₄₀ClNO₅

Average Mass

458.0400 Da

Monoisotopic Mass

457.25950 Da

IUPAC Name

methyl 6-chloro-5-[(7-methoxy-N-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate

Traditional Name

methyl 6-chloro-5-[(7-methoxy-N-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC(CC=CCCC(=O)N(C)CC(CC(=O)CC(=O)OC)=CCl)OC

InChI Identifier

InChI=1S/C24H40ClNO5/c1-5-6-7-8-10-13-22(30-3)14-11-9-12-15-23(28)26(2)19-20(18-25)16-21(27)17-24(29)31-4/h9,11,18,22H,5-8,10,12-17,19H2,1-4H3

InChI Key

YLHIQMKJWXSOGP-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
Stylocheilus longicauda	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Beta-keto acids and derivatives

Direct Parent

Beta-keto acids and derivatives

Alternative Parents

Substituents

Beta-keto acid
Fatty acid ester
Fatty acid methyl ester
Fatty acyl
N-acyl-amine
1,3-dicarbonyl compound
Methyl ester
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Dialkyl ether
Ether
Chloroalkene
Monocarboxylic acid or derivatives
Haloalkene
Vinyl halide
Vinyl chloride
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.48	ALOGPS
logP	4.69	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	10.89	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.91 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	126.21 m³·mol⁻¹	ChemAxon
Polarizability	51.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75069246

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 6-chloro-5-[(7-methoxy-n-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate (NP0330880)

MOL for NP0330880 (methyl 6-chloro-5-[(7-methoxy-n-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate)

3D MOL for NP0330880 (methyl 6-chloro-5-[(7-methoxy-n-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate)

3D SDF for NP0330880 (methyl 6-chloro-5-[(7-methoxy-n-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate)

3D-SDF for NP0330880 (methyl 6-chloro-5-[(7-methoxy-n-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate)

PDB for NP0330880 (methyl 6-chloro-5-[(7-methoxy-n-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate)

3D PDB for NP0330880 (methyl 6-chloro-5-[(7-methoxy-n-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate)

SMILES for NP0330880 (methyl 6-chloro-5-[(7-methoxy-n-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate)

INCHI for NP0330880 (methyl 6-chloro-5-[(7-methoxy-n-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate)

Structure for NP0330880 (methyl 6-chloro-5-[(7-methoxy-n-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate)

3D Structure for NP0330880 (methyl 6-chloro-5-[(7-methoxy-n-methyltetradec-4-enamido)methyl]-3-oxohex-5-enoate)