NP-MRD: Showing NP-Card for (2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2s)-2-(1h-indol-3-yl)propanoate (NP0240153)

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Record Information

Version

2.0

Created at

2022-09-06 23:53:42 UTC

Updated at

2022-09-06 23:53:42 UTC

NP-MRD ID

NP0240153

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2s)-2-(1h-indol-3-yl)propanoate

Description

(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (2S)-2-(1H-indol-3-yl)propanoate belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. (2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2s)-2-(1h-indol-3-yl)propanoate is found in Acremonium rutilum. Based on a literature review very few articles have been published on (2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (2S)-2-(1H-indol-3-yl)propanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
   -1.3821    1.7774   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    0.9634   -0.0340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2010    0.0765   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    0.0465   -1.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.7051    0.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -1.5032    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962   -0.7024    0.1501 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9395    0.2417    1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -1.5653   -0.0588 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3655   -2.0823    1.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -0.8909   -0.7893 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1422   -1.7531   -0.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542    0.4713   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    1.4093   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534    0.1419   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -1.1715   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191   -1.5227   -0.4121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979   -0.4206    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766   -0.2485    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5845    1.0257    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7197    2.0682    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    1.8709    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    0.6135    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    1.5936   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    1.5904   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485    2.8891   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751    1.6003    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175   -2.1305    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -2.2097   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -0.2459   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    0.8889    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -2.4588   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4890   -1.4299    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -0.8088   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051   -2.6661   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128    0.8465   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686    0.5462    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344    2.2927   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -1.8515   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5055   -2.4662   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8769   -1.0579    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6469    1.2184    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0793    3.0720    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    2.6464    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  1
  6 28  1  0
  6 29  1  0
  7 30  1  6
  8 31  1  0
  9 32  1  6
 10 33  1  0
 11 34  1  6
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
M  END


  Mrv1652309072201532D          

 23 24  0  0  1  0            999 V2000
    2.6866    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -0.5811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4010   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -0.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -0.5811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5445    0.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -0.9936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2589   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -0.5811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9734    0.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -0.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -1.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -1.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955   -0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240153

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO6/c1-9(11-6-17-12-5-3-2-4-10(11)12)16(22)23-8-14(20)15(21)13(19)7-18/h2-6,9,13-15,17-21H,7-8H2,1H3/t9-,13+,14+,15+/m0/s1

> <INCHI_KEY>
YBXVDDODTFXOHM-PSQHIMEXSA-N

> <FORMULA>
C16H21NO6

> <MOLECULAR_WEIGHT>
323.345

> <EXACT_MASS>
323.1368874

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.35934474479316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (2S)-2-(1H-indol-3-yl)propanoate

> <JCHEM_LOGP>
-0.18247040533333314

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.739044923071212

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.754048869845917

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742037151631964

> <JCHEM_POLAR_SURFACE_AREA>
123.01000000000002

> <JCHEM_REFRACTIVITY>
81.9755

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (2S)-2-(1H-indol-3-yl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       5.015   0.455   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.015  -1.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.349  -1.855   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.349  -3.395   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.682  -1.085   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.350  -1.085   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.350   0.455   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.683  -1.855   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.683  -3.395   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.017  -1.085   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.017   0.455   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.351  -1.855   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.684  -1.085   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.681  -1.855   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.520  -3.386   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.014  -3.706   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.244  -2.373   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.262  -2.053   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.738  -0.588   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.292   0.556   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.799   0.236   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.274  -1.228   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15    2   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   15   18                                                  
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4R)-2,3,4,5-Tetrahydroxypentyl (2S)-2-(1H-indol-3-yl)propanoic acid	Generator

Chemical Formula

C₁₆H₂₁NO₆

Average Mass

323.3450 Da

Monoisotopic Mass

323.13689 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C16H21NO6/c1-9(11-6-17-12-5-3-2-4-10(11)12)16(22)23-8-14(20)15(21)13(19)7-18/h2-6,9,13-15,17-21H,7-8H2,1H3/t9-,13+,14+,15+/m0/s1

InChI Key

YBXVDDODTFXOHM-PSQHIMEXSA-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
Acremonium rutilum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indole-3-acetic acid derivatives

Alternative Parents

Substituents

Indole-3-acetic acid derivative
Pentose monosaccharide
3-alkylindole
Indole
Monosaccharide
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Carboxylic acid ester
Secondary alcohol
1,2-diol
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Primary alcohol
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

28284563

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24745509

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,4r)-2,3,4,5-tetrahydroxypentyl (2s)-2-(1h-indol-3-yl)propanoate (NP0240153)

MOL for NP0240153 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2s)-2-(1h-indol-3-yl)propanoate)

3D MOL for NP0240153 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2s)-2-(1h-indol-3-yl)propanoate)

3D SDF for NP0240153 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2s)-2-(1h-indol-3-yl)propanoate)

3D-SDF for NP0240153 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2s)-2-(1h-indol-3-yl)propanoate)

PDB for NP0240153 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2s)-2-(1h-indol-3-yl)propanoate)

3D PDB for NP0240153 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2s)-2-(1h-indol-3-yl)propanoate)

SMILES for NP0240153 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2s)-2-(1h-indol-3-yl)propanoate)

INCHI for NP0240153 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2s)-2-(1h-indol-3-yl)propanoate)

Structure for NP0240153 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2s)-2-(1h-indol-3-yl)propanoate)

3D Structure for NP0240153 ((2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (2s)-2-(1h-indol-3-yl)propanoate)