NP-MRD: Showing NP-Card for [(1-hydroxy-4,6,8,10,14-pentamethylpentadeca-2,4,10-trien-1-ylidene)amino]acetic acid (NP0275027)

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Record Information

Version

1.0

Created at

2022-09-08 22:38:10 UTC

Updated at

2022-09-08 22:38:10 UTC

NP-MRD ID

NP0275027

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1-hydroxy-4,6,8,10,14-pentamethylpentadeca-2,4,10-trien-1-ylidene)amino]acetic acid

Description

2-[(1-Hydroxy-4,6,8,10,14-pentamethylpentadeca-2,4,10-trien-1-ylidene)amino]acetic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. [(1-hydroxy-4,6,8,10,14-pentamethylpentadeca-2,4,10-trien-1-ylidene)amino]acetic acid is found in Saccharothrix xinjiangensis. It was first documented in 1994 (PMID: 7913374). Based on a literature review very few articles have been published on 2-[(1-hydroxy-4,6,8,10,14-pentamethylpentadeca-2,4,10-trien-1-ylidene)amino]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092200382D          

 26 25  0  0  0  0            999 V2000
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 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  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 63 62  0  0  0  0  0  0  0  0999 V2000
   -2.6227   -1.3784    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -0.6503   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909    0.3299   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8913    0.7843    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1568    0.5943    2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087   -0.2554    2.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221    1.2693    2.6368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9135    2.2057    1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8685    2.8541    2.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6545    3.7097    2.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8945    2.5221    4.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709   -0.8622   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   -1.7891   -1.5626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6117   -2.8655   -2.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065   -0.9359   -2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -1.7260   -2.3825 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5357   -2.6865   -1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -0.9236   -2.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -0.0714   -2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411    0.7298   -2.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.0972   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    0.9665    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    0.2536    1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    1.3133    2.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043    0.7220    3.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708    2.0725    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -1.9884    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974   -2.1181    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424   -0.7151    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263    0.7820   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6236    1.5839    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436   -1.0484    3.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2192    2.9880    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4397    1.7493    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6737    2.6645    4.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -0.2470   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301   -2.2936   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -2.5374   -3.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215   -2.9730   -2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -3.8308   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320   -0.0816   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943   -0.5663   -3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -2.4029   -3.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -3.7711   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -2.6113   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557   -2.5709   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -0.2625   -3.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216   -1.6219   -3.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865    1.8139   -2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155    0.3625   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    0.5888   -3.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -0.4560   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673    1.5865   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    1.7028    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -0.5770    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669   -0.1522    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    2.0195    2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335    1.4963    3.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    0.5573    4.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2839   -0.1608    3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    2.9817    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620    2.4121    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2869    1.4172    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 26  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 19  2  0
 19 20  1  0
 19 18  1  0
 18 16  1  0
 16 17  1  0
 16 15  1  0
 15 13  1  0
 13 14  1  0
 13 12  1  0
 12  2  2  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 24 57  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 23 55  1  0
 23 56  1  0
 22 53  1  0
 22 54  1  0
 21 52  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 18 47  1  0
 18 48  1  0
 16 43  1  6
 17 44  1  0
 17 45  1  0
 17 46  1  0
 15 41  1  0
 15 42  1  0
 13 37  1  1
 14 38  1  0
 14 39  1  0
 14 40  1  0
 12 36  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
M  END


  Mrv1652309092200382D          

 26 25  0  0  0  0            999 V2000
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 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  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0275027

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC=C(C)CC(C)CC(C)C=C(C)C=CC(O)=NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H37NO3/c1-16(2)8-7-9-17(3)12-19(5)14-20(6)13-18(4)10-11-21(24)23-15-22(25)26/h9-11,13,16,19-20H,7-8,12,14-15H2,1-6H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
IDHWXSORJXHAOU-UHFFFAOYSA-N

> <FORMULA>
C22H37NO3

> <MOLECULAR_WEIGHT>
363.542

> <EXACT_MASS>
363.277344055

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.66074463958135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-hydroxy-4,6,8,10,14-pentamethylpentadeca-2,4,10-trien-1-ylidene)amino]acetic acid

> <JCHEM_LOGP>
5.909562082833966

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.600954389227579

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9586804189915434

> <JCHEM_PKA_STRONGEST_BASIC>
2.6049092682216517

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
111.3441

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1-hydroxy-4,6,8,10,14-pentamethylpentadeca-2,4,10-trien-1-ylidene)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      -1.691   3.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.358   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.692   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.692  -0.206   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -7.026   2.104   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -8.359   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.693   2.104   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -11.027   1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -9.693   3.644   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.976   3.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.644   3.644   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.311   3.644   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.978   3.644   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.312   4.414   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.312   5.954   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.646   3.644   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
2-[(1-Hydroxy-4,6,8,10,14-pentamethylpentadeca-2,4,10-trien-1-ylidene)amino]acetate	Generator

Chemical Formula

C₂₂H₃₇NO₃

Average Mass

363.5420 Da

Monoisotopic Mass

363.27734 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CCC=C(C)CC(C)CC(C)C=C(C)C=CC(O)=NCC(O)=O

InChI Identifier

InChI=1S/C22H37NO3/c1-16(2)8-7-9-17(3)12-19(5)14-20(6)13-18(4)10-11-21(24)23-15-22(25)26/h9-11,13,16,19-20H,7-8,12,14-15H2,1-6H3,(H,23,24)(H,25,26)

InChI Key

IDHWXSORJXHAOU-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
Saccharothrix xinjiangensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
N-acyl-amine
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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

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

162962303

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gibson WJ, Roques TW, Young JM: Modulation of antagonist binding to histamine H1-receptors by sodium ions and by 2-amino-2-hydroxymethyl-propan-1,3-diol HCl. Br J Pharmacol. 1994 Apr;111(4):1262-8. doi: 10.1111/j.1476-5381.1994.tb14882.x. [PubMed:7913374 ]
LOTUS database [Link]

Showing NP-Card for [(1-hydroxy-4,6,8,10,14-pentamethylpentadeca-2,4,10-trien-1-ylidene)amino]acetic acid (NP0275027)

MOL for NP0275027 ([(1-hydroxy-4,6,8,10,14-pentamethylpentadeca-2,4,10-trien-1-ylidene)amino]acetic acid)

3D MOL for NP0275027 ([(1-hydroxy-4,6,8,10,14-pentamethylpentadeca-2,4,10-trien-1-ylidene)amino]acetic acid)

3D SDF for NP0275027 ([(1-hydroxy-4,6,8,10,14-pentamethylpentadeca-2,4,10-trien-1-ylidene)amino]acetic acid)

3D-SDF for NP0275027 ([(1-hydroxy-4,6,8,10,14-pentamethylpentadeca-2,4,10-trien-1-ylidene)amino]acetic acid)

PDB for NP0275027 ([(1-hydroxy-4,6,8,10,14-pentamethylpentadeca-2,4,10-trien-1-ylidene)amino]acetic acid)

3D PDB for NP0275027 ([(1-hydroxy-4,6,8,10,14-pentamethylpentadeca-2,4,10-trien-1-ylidene)amino]acetic acid)

SMILES for NP0275027 ([(1-hydroxy-4,6,8,10,14-pentamethylpentadeca-2,4,10-trien-1-ylidene)amino]acetic acid)

INCHI for NP0275027 ([(1-hydroxy-4,6,8,10,14-pentamethylpentadeca-2,4,10-trien-1-ylidene)amino]acetic acid)

Structure for NP0275027 ([(1-hydroxy-4,6,8,10,14-pentamethylpentadeca-2,4,10-trien-1-ylidene)amino]acetic acid)

3D Structure for NP0275027 ([(1-hydroxy-4,6,8,10,14-pentamethylpentadeca-2,4,10-trien-1-ylidene)amino]acetic acid)