NP-MRD: Showing NP-Card for (2r)-2-(2-{[(3r,4r,5s,7s,14r,16s)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy}-2-oxoethyl)butanedioic acid (NP0158896)

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Record Information

Version

2.0

Created at

2022-09-02 16:33:38 UTC

Updated at

2022-09-02 16:33:38 UTC

NP-MRD ID

NP0158896

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-(2-{[(3r,4r,5s,7s,14r,16s)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy}-2-oxoethyl)butanedioic acid

Description

AAL Toxin TB1 belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (2r)-2-(2-{[(3r,4r,5s,7s,14r,16s)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy}-2-oxoethyl)butanedioic acid is found in Alternaria alternata. Based on a literature review very few articles have been published on AAL Toxin TB1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022218332D          

 35 34  0  0  1  0            999 V2000
   18.2822    3.9552    0.0000 C   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
   18.9967    5.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2822    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4256    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9967    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
   17.7973    5.7628    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
   16.8533    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
   15.4243    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
   13.9954    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  1  0  0  0  0  0  0  0  0  0
   13.2809    7.6677    0.0000 O   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
   11.8520    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8520    7.6677    0.0000 O   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
   10.4230    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 O   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
   21.1401    5.6052    0.0000 O   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  1  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 19  1  0  0  0  0
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 20 21  1  1  0  0  0
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 22 23  1  0  0  0  0
  7 24  1  6  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END

     RDKit          3D

 82 81  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309022218332D          

 35 34  0  0  1  0            999 V2000
   18.2822    3.9552    0.0000 C   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
   18.9967    5.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2822    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4256    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0158896

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H](O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)CN)OC(=O)C[C@@H](CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H47NO9/c1-4-17(3)24(32)21(35-23(31)13-18(25(33)34)12-22(29)30)11-16(2)9-7-5-6-8-10-19(27)14-20(28)15-26/h16-21,24,27-28,32H,4-15,26H2,1-3H3,(H,29,30)(H,33,34)/t16-,17+,18+,19+,20-,21-,24+/m0/s1

> <INCHI_KEY>
CTXQVLLVFBNZKL-NMKPKAMASA-N

> <FORMULA>
C25H47NO9

> <MOLECULAR_WEIGHT>
505.649

> <EXACT_MASS>
505.325082097

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
56.247834899426735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2-{[(3R,4R,5S,7S,14R,16S)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy}-2-oxoethyl)butanedioic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.3022402898268492

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.22694791796732

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4479683127752474

> <JCHEM_PKA_STRONGEST_BASIC>
9.288296103940377

> <JCHEM_POLAR_SURFACE_AREA>
187.60999999999999

> <JCHEM_REFRACTIVITY>
129.52969999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-{[(3R,4R,5S,7S,14R,16S)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy}-2-oxoethyl)butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      34.127   7.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.460   8.153   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.460   9.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.127  10.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.794  10.463   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      38.128   9.693   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.222  10.757   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      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      24.791  14.313   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      22.124  14.313   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      19.456  12.773   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      38.128  12.773   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      39.462  10.463   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      46.130  12.773   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      44.796  10.463   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      42.129  10.463   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      43.463   9.693   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      40.795   9.693   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   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   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24    7   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₇NO₉

Average Mass

505.6490 Da

Monoisotopic Mass

505.32508 Da

IUPAC Name

(2R)-2-(2-{[(3R,4R,5S,7S,14R,16S)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy}-2-oxoethyl)butanedioic acid

Traditional Name

(2R)-2-(2-{[(3R,4R,5S,7S,14R,16S)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy}-2-oxoethyl)butanedioic acid

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H](O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)CN)OC(=O)C[C@@H](CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C25H47NO9/c1-4-17(3)24(32)21(35-23(31)13-18(25(33)34)12-22(29)30)11-16(2)9-7-5-6-8-10-19(27)14-20(28)15-26/h16-21,24,27-28,32H,4-15,26H2,1-3H3,(H,29,30)(H,33,34)/t16-,17+,18+,19+,20-,21-,24+/m0/s1

InChI Key

CTXQVLLVFBNZKL-NMKPKAMASA-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
Alternaria alternata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Secondary alcohol
Carboxylic acid
Polyol
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
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	-0.9	ALOGPS
logP	-0.3	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	9.29	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	187.61 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	129.53 m³·mol⁻¹	ChemAxon
Polarizability	56.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

78440048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583713

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-(2-{[(3r,4r,5s,7s,14r,16s)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy}-2-oxoethyl)butanedioic acid (NP0158896)

MOL for NP0158896 ((2r)-2-(2-{[(3r,4r,5s,7s,14r,16s)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy}-2-oxoethyl)butanedioic acid)

3D MOL for NP0158896 ((2r)-2-(2-{[(3r,4r,5s,7s,14r,16s)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy}-2-oxoethyl)butanedioic acid)

3D SDF for NP0158896 ((2r)-2-(2-{[(3r,4r,5s,7s,14r,16s)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy}-2-oxoethyl)butanedioic acid)

3D-SDF for NP0158896 ((2r)-2-(2-{[(3r,4r,5s,7s,14r,16s)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy}-2-oxoethyl)butanedioic acid)

PDB for NP0158896 ((2r)-2-(2-{[(3r,4r,5s,7s,14r,16s)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy}-2-oxoethyl)butanedioic acid)

3D PDB for NP0158896 ((2r)-2-(2-{[(3r,4r,5s,7s,14r,16s)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy}-2-oxoethyl)butanedioic acid)

SMILES for NP0158896 ((2r)-2-(2-{[(3r,4r,5s,7s,14r,16s)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy}-2-oxoethyl)butanedioic acid)

INCHI for NP0158896 ((2r)-2-(2-{[(3r,4r,5s,7s,14r,16s)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy}-2-oxoethyl)butanedioic acid)

Structure for NP0158896 ((2r)-2-(2-{[(3r,4r,5s,7s,14r,16s)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy}-2-oxoethyl)butanedioic acid)

3D Structure for NP0158896 ((2r)-2-(2-{[(3r,4r,5s,7s,14r,16s)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy}-2-oxoethyl)butanedioic acid)