NP-MRD: Showing NP-Card for (2r,3r,4s,6e)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid (NP0197151)

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Record Information

Version

2.0

Created at

2022-09-04 15:21:30 UTC

Updated at

2022-09-04 15:21:30 UTC

NP-MRD ID

NP0197151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,6e)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid

Description

ZINC109561929 belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. (2r,3r,4s,6e)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid is found in Melanocarpus albomyces. Based on a literature review very few articles have been published on ZINC109561929.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217212D          

 28 27  0  0  1  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1901    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9046    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2065    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0315    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    5.0013    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  2  0  0  0  0
  7  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  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

     RDKit          3D

 67 66  0  0  0  0  0  0  0  0999 V2000
    9.2973   -0.8800    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4484   -0.3975   -1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6356    0.8200   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261    0.5033    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599   -0.5923    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488   -0.3002   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    0.9217   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943    1.9566   -1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207    0.8474    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807    0.0017   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -0.1148    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    1.2071    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318    1.9044   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5288    1.0523   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    0.7971    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675   -0.4163    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0277   -0.5791    1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264   -1.3623    1.3255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0395   -2.6775    0.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602   -0.6557    0.6654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5942   -1.2836    1.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4110   -0.7453   -0.8412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4446   -2.0995   -1.3344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4384    0.1539   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239    1.4065   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7726   -0.1549   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5895   -0.8918   -1.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0445    1.1425   -0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -1.0176   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3123   -0.1411    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8837   -1.8381    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1194   -0.0765   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7923   -1.1964   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429    1.5997   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0802    1.1617   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476    1.4192    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3448    0.1982    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274   -1.5329   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474   -0.7898    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737   -0.1305   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -1.1804   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    1.8885    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    0.4032    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    0.3344   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -1.0226   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -0.5713    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   -0.7964    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075    1.8951    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    1.0213    1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    2.0357   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822    2.8435    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    0.0916   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196    1.6027   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181    1.6851    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086   -1.2434    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762   -0.9293    2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902    0.4598    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046   -1.5445    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   -3.0219    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4456    0.3841    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3220   -0.6291    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9904   -2.6680   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040   -2.0995   -2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8542    0.3490   -2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372   -0.2286   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0063    2.0914   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8579    1.6301   -1.1374 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  2  0
  7  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  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 22 26  1  6
 26 28  1  0
 26 27  2  0
  1 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
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 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
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  1
 19 59  1  0
 20 60  1  6
 21 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 28 67  1  0
M  END


  Mrv1652309042217212D          

 28 27  0  0  1  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1901    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9046    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2065    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0315    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    5.0013    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  2  0  0  0  0
  7  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  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC(=O)CCCCCC\C=C\C[C@H](O)[C@H](O)[C@](N)(CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19-,21+/m0/s1

> <INCHI_KEY>
ZZIKIHCNFWXKDY-ANSFIGKPSA-N

> <FORMULA>
C21H39NO6

> <MOLECULAR_WEIGHT>
401.544

> <EXACT_MASS>
401.27773798

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.83651020448396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid

> <JCHEM_LOGP>
0.49207559138223794

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.285010142379651

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.062101214201654

> <JCHEM_PKA_STRONGEST_BASIC>
8.35018109458183

> <JCHEM_POLAR_SURFACE_AREA>
141.07999999999998

> <JCHEM_REFRACTIVITY>
109.37529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.885   5.128   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.222   6.668   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      30.222   5.128   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      31.555   7.438   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      31.555   8.978   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      32.889   6.668   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      32.119   5.335   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      34.223   5.898   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      35.556   6.668   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      33.659   8.002   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      35.199   8.002   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      32.889   9.336   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    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   26                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   22   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₉NO₆

Average Mass

401.5440 Da

Monoisotopic Mass

401.27774 Da

IUPAC Name

(2R,3R,4S,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid

Traditional Name

(2R,3R,4S,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC(=O)CCCCCC\C=C\C[C@H](O)[C@H](O)[C@](N)(CO)C(O)=O

InChI Identifier

InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19-,21+/m0/s1

InChI Key

ZZIKIHCNFWXKDY-ANSFIGKPSA-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
Melanocarpus albomyces	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
D-alpha-amino acid
Amino fatty acid
Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Keto fatty acid
Unsaturated fatty acid
Hydroxy acid
1,3-aminoalcohol
Amino acid or derivatives
Amino acid
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Primary alcohol
Primary amine
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Amine
Organic oxide
Organic oxygen compound
Organonitrogen compound
Primary aliphatic 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	0.49	ChemAxon
pKa (Strongest Acidic)	2.06	ChemAxon
pKa (Strongest Basic)	8.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.08 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	109.38 m³·mol⁻¹	ChemAxon
Polarizability	46.84 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

31046960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71772027

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,4s,6e)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid (NP0197151)

MOL for NP0197151 ((2r,3r,4s,6e)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid)

3D MOL for NP0197151 ((2r,3r,4s,6e)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid)

3D SDF for NP0197151 ((2r,3r,4s,6e)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid)

3D-SDF for NP0197151 ((2r,3r,4s,6e)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid)

PDB for NP0197151 ((2r,3r,4s,6e)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid)

3D PDB for NP0197151 ((2r,3r,4s,6e)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid)

SMILES for NP0197151 ((2r,3r,4s,6e)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid)

INCHI for NP0197151 ((2r,3r,4s,6e)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid)

Structure for NP0197151 ((2r,3r,4s,6e)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid)

3D Structure for NP0197151 ((2r,3r,4s,6e)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid)