NP-MRD: Showing NP-Card for n-[(2s)-4-amino-2-hydroxybutyl]-n-(3-aminopropyl)-16-hydroxyhexadecanamide (NP0315734)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-11 14:30:51 UTC

Updated at

2022-09-11 14:30:51 UTC

NP-MRD ID

NP0315734

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s)-4-amino-2-hydroxybutyl]-n-(3-aminopropyl)-16-hydroxyhexadecanamide

Description

N-[(2S)-4-amino-2-hydroxybutyl]-N-(3-aminopropyl)-16-hydroxyhexadecanamide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. n-[(2s)-4-amino-2-hydroxybutyl]-n-(3-aminopropyl)-16-hydroxyhexadecanamide is found in Fromia monilis. Based on a literature review very few articles have been published on N-[(2S)-4-amino-2-hydroxybutyl]-N-(3-aminopropyl)-16-hydroxyhexadecanamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112216302D          

 29 28  0  0  1  0            999 V2000
   16.6618    4.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8039    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    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  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 78 77  0  0  0  0  0  0  0  0999 V2000
   -4.8013    1.9651   -2.3573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3312    0.6061   -2.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -0.1985   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576    0.5098    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589    0.0698    1.2969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196   -0.8015    2.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814   -2.2230    2.2115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6987   -2.9498    3.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -3.0135    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6071   -3.1727    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2796   -1.9429    0.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262    0.6468    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222    0.2704    2.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320    1.6472    1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    2.0685    1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    1.0226    2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    0.3111    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    1.2410   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    1.9696    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    2.8704   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152    2.1525   -1.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    1.0926   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086    1.6986   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213    0.7787   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142   -0.1441   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703   -1.2428   -1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466   -2.0873   -2.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4777   -2.7770   -1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3307   -1.9580   -0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413    2.5619   -2.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170    1.9947   -2.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4306    0.6952   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148    0.1171   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691   -1.2072   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -0.1899   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114    1.5874   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2936    0.6530   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5266   -0.7786    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518   -0.4496    3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -2.3620    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4104   -2.5195    4.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935   -2.7529    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383   -4.0725    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2031   -3.8329    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6236   -3.7568   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1843   -1.8488    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4197   -1.7602   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986    2.5637    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907    1.3485    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    2.9277    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180    2.4912    2.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    0.2408    2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    1.5005    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -0.3643    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -0.3654    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.6195   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    2.0179   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    2.5555    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    1.1858    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173    3.5025    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    3.5617   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    2.8287   -2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223    1.6269   -2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.2546   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223    0.7649   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7656    2.4491   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    2.3855    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870    1.3946    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713    0.1498    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512    0.4410   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030   -0.5670   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -0.8476   -2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549   -1.9065   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9580   -1.3760   -3.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915   -2.8452   -2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0069   -3.4504   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1051   -3.4671   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2869   -2.1093   -1.0831 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  1
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
M  END


  Mrv1652309112216302D          

 29 28  0  0  1  0            999 V2000
   16.6618    4.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8039    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    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  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315734

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCN(C[C@@H](O)CCN)C(=O)CCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C23H49N3O3/c24-17-14-19-26(21-22(28)16-18-25)23(29)15-12-10-8-6-4-2-1-3-5-7-9-11-13-20-27/h22,27-28H,1-21,24-25H2/t22-/m0/s1

> <INCHI_KEY>
VNNWJNTUCUGZEE-QFIPXVFZSA-N

> <FORMULA>
C23H49N3O3

> <MOLECULAR_WEIGHT>
415.663

> <EXACT_MASS>
415.37739245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.32209509819967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S)-4-amino-2-hydroxybutyl]-N-(3-aminopropyl)-16-hydroxyhexadecanamide

> <JCHEM_LOGP>
2.3559305973333347

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.82924012113551

> <JCHEM_PKA_STRONGEST_BASIC>
9.964799375386502

> <JCHEM_POLAR_SURFACE_AREA>
112.80999999999999

> <JCHEM_REFRACTIVITY>
122.22079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-4-amino-2-hydroxybutyl]-N-(3-aminopropyl)-16-hydroxyhexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  N   UNK     0      31.102   8.717   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      29.768   9.487   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.768  11.027   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.435  11.797   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      28.435  13.337   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      25.767  11.797   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      21.766  14.107   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      29.768  15.647   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      51.107  14.107   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   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    5   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₄₉N₃O₃

Average Mass

415.6630 Da

Monoisotopic Mass

415.37739 Da

IUPAC Name

N-[(2S)-4-amino-2-hydroxybutyl]-N-(3-aminopropyl)-16-hydroxyhexadecanamide

Traditional Name

N-[(2S)-4-amino-2-hydroxybutyl]-N-(3-aminopropyl)-16-hydroxyhexadecanamide

CAS Registry Number

Not Available

SMILES

NCCCN(C[C@@H](O)CCN)C(=O)CCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C23H49N3O3/c24-17-14-19-26(21-22(28)16-18-25)23(29)15-12-10-8-6-4-2-1-3-5-7-9-11-13-20-27/h22,27-28H,1-21,24-25H2/t22-/m0/s1

InChI Key

VNNWJNTUCUGZEE-QFIPXVFZSA-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
Fromia monilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
1,3-aminoalcohol
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Secondary alcohol
Carboxylic acid derivative
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Amine
Alcohol
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	2.36	ChemAxon
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	9.96	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.81 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	122.22 m³·mol⁻¹	ChemAxon
Polarizability	53.32 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

8426783

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10251297

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2s)-4-amino-2-hydroxybutyl]-n-(3-aminopropyl)-16-hydroxyhexadecanamide (NP0315734)

MOL for NP0315734 (n-[(2s)-4-amino-2-hydroxybutyl]-n-(3-aminopropyl)-16-hydroxyhexadecanamide)

3D MOL for NP0315734 (n-[(2s)-4-amino-2-hydroxybutyl]-n-(3-aminopropyl)-16-hydroxyhexadecanamide)

3D SDF for NP0315734 (n-[(2s)-4-amino-2-hydroxybutyl]-n-(3-aminopropyl)-16-hydroxyhexadecanamide)

3D-SDF for NP0315734 (n-[(2s)-4-amino-2-hydroxybutyl]-n-(3-aminopropyl)-16-hydroxyhexadecanamide)

PDB for NP0315734 (n-[(2s)-4-amino-2-hydroxybutyl]-n-(3-aminopropyl)-16-hydroxyhexadecanamide)

3D PDB for NP0315734 (n-[(2s)-4-amino-2-hydroxybutyl]-n-(3-aminopropyl)-16-hydroxyhexadecanamide)

SMILES for NP0315734 (n-[(2s)-4-amino-2-hydroxybutyl]-n-(3-aminopropyl)-16-hydroxyhexadecanamide)

INCHI for NP0315734 (n-[(2s)-4-amino-2-hydroxybutyl]-n-(3-aminopropyl)-16-hydroxyhexadecanamide)

Structure for NP0315734 (n-[(2s)-4-amino-2-hydroxybutyl]-n-(3-aminopropyl)-16-hydroxyhexadecanamide)

3D Structure for NP0315734 (n-[(2s)-4-amino-2-hydroxybutyl]-n-(3-aminopropyl)-16-hydroxyhexadecanamide)