NP-MRD: Showing NP-Card for {[(2r,3r)-3-(octanoyloxy)tetradecan-2-yl]amino}acetic acid (NP0282345)

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Record Information

Version

2.0

Created at

2022-09-09 09:08:20 UTC

Updated at

2022-09-09 09:08:21 UTC

NP-MRD ID

NP0282345

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[(2r,3r)-3-(octanoyloxy)tetradecan-2-yl]amino}acetic acid

Description

Fusariumin B belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a small amount of articles have been published on Fusariumin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092211082D          

 29 28  0  0  1  0            999 V2000
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    5.6052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5677    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    5.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    3.1302    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  1  0  0  0  0
 12 13  1  1  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
 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
 12 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END

     RDKit          3D

 76 75  0  0  0  0  0  0  0  0999 V2000
   -8.5495    3.6653    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4635    2.1713    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4091    1.6703   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370    2.1614    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575    1.6577   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    0.1669   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -0.5114    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -0.2880    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -0.8520   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -0.7823    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -1.4290   -1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -1.5970   -1.0926 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0967   -0.4417   -0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215   -0.0284   -1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -0.8066   -2.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    1.1511   -1.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2644    0.8694   -1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777    0.4612    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    1.4754    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7515    2.7566    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135    2.5048    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9385    3.8325    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -2.6837   -0.1237 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9146   -2.2480    1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -3.8700   -0.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -5.0538   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -6.2596   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -6.1462   -0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -7.4972   -0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1963    4.0144   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6422    3.9471    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0387    4.1668    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4397    1.7688    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2363    1.7748    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4245    0.5505   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7102    1.8858   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334    3.2880    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019    1.7969    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322    2.0415   -1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716    2.0681   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -0.1911   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086   -0.2290   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509   -0.3118    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -1.6223    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341    0.8054    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -0.8526    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149   -1.9059   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -0.3290   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -1.1541    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    0.3257    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -0.7534   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -2.3769   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -2.0546   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    1.4820   -2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    1.9719   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9485    1.7268   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0490   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -0.4555    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4055    0.1524    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529    1.0561    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403    1.6841    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205    3.5434    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876    3.2093   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3317    2.1681    2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7006    1.8311    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587    4.6381    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0125    3.7563    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8663    4.1695    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162   -2.9563   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -2.7090    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -2.6642    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -1.1640    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -3.8962   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -5.0191   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -5.0031    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024   -8.2730    0.0301 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 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
 12 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 29  1  0
 27 28  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  6
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  6
 24 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 29 76  1  0
M  END


  Mrv1652309092211082D          

 29 28  0  0  1  0            999 V2000
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    5.6052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5677    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    5.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    3.1302    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  1  0  0  0  0
 12 13  1  1  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
 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
 12 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282345

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC[C@@H](OC(=O)CCCCCCC)[C@@H](C)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H47NO4/c1-4-6-8-10-11-12-13-15-16-18-22(21(3)25-20-23(26)27)29-24(28)19-17-14-9-7-5-2/h21-22,25H,4-20H2,1-3H3,(H,26,27)/t21-,22-/m1/s1

> <INCHI_KEY>
APRNIWNRXVDZQP-FGZHOGPDSA-N

> <FORMULA>
C24H47NO4

> <MOLECULAR_WEIGHT>
413.643

> <EXACT_MASS>
413.350508997

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.51216936801785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2R,3R)-3-(octanoyloxy)tetradecan-2-yl]amino}acetic acid

> <JCHEM_LOGP>
4.845223211385323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8281715638939695

> <JCHEM_PKA_STRONGEST_BASIC>
9.607608663151106

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
118.62429999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3R)-3-(octanoyloxy)tetradecan-2-yl]amino}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      35.460  12.773   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      36.794  10.463   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.127  10.463   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.793   9.693   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      35.460   9.693   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      35.460   8.153   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.794   7.383   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      38.128   8.153   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      36.794   5.843   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   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   12   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₇NO₄

Average Mass

413.6430 Da

Monoisotopic Mass

413.35051 Da

IUPAC Name

2-{[(2R,3R)-3-(octanoyloxy)tetradecan-2-yl]amino}acetic acid

Traditional Name

{[(2R,3R)-3-(octanoyloxy)tetradecan-2-yl]amino}acetic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC[C@@H](OC(=O)CCCCCCC)[C@@H](C)NCC(O)=O

InChI Identifier

InChI=1S/C24H47NO4/c1-4-6-8-10-11-12-13-15-16-18-22(21(3)25-20-23(26)27)29-24(28)19-17-14-9-7-5-2/h21-22,25H,4-20H2,1-3H3,(H,26,27)/t21-,22-/m1/s1

InChI Key

APRNIWNRXVDZQP-FGZHOGPDSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Amino acid
Carboxylic acid ester
Secondary amine
Secondary aliphatic amine
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	4.85	ChemAxon
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	9.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	118.62 m³·mol⁻¹	ChemAxon
Polarizability	52.51 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

146684439

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {[(2r,3r)-3-(octanoyloxy)tetradecan-2-yl]amino}acetic acid (NP0282345)

MOL for NP0282345 ({[(2r,3r)-3-(octanoyloxy)tetradecan-2-yl]amino}acetic acid)

3D MOL for NP0282345 ({[(2r,3r)-3-(octanoyloxy)tetradecan-2-yl]amino}acetic acid)

3D SDF for NP0282345 ({[(2r,3r)-3-(octanoyloxy)tetradecan-2-yl]amino}acetic acid)

3D-SDF for NP0282345 ({[(2r,3r)-3-(octanoyloxy)tetradecan-2-yl]amino}acetic acid)

PDB for NP0282345 ({[(2r,3r)-3-(octanoyloxy)tetradecan-2-yl]amino}acetic acid)

3D PDB for NP0282345 ({[(2r,3r)-3-(octanoyloxy)tetradecan-2-yl]amino}acetic acid)

SMILES for NP0282345 ({[(2r,3r)-3-(octanoyloxy)tetradecan-2-yl]amino}acetic acid)

INCHI for NP0282345 ({[(2r,3r)-3-(octanoyloxy)tetradecan-2-yl]amino}acetic acid)

Structure for NP0282345 ({[(2r,3r)-3-(octanoyloxy)tetradecan-2-yl]amino}acetic acid)

3D Structure for NP0282345 ({[(2r,3r)-3-(octanoyloxy)tetradecan-2-yl]amino}acetic acid)