NP-MRD: Showing NP-Card for (3e,5e,7r,8s,9s,11e,13e,15s,16r)-16-[(2s,3r,4s,6e,8r,9r)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (NP0148813)

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Record Information

Version

2.0

Created at

2022-09-02 04:37:15 UTC

Updated at

2022-09-02 04:37:15 UTC

NP-MRD ID

NP0148813

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e,5e,7r,8s,9s,11e,13e,15s,16r)-16-[(2s,3r,4s,6e,8r,9r)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

Description

Oxohygrolidin belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (3e,5e,7r,8s,9s,11e,13e,15s,16r)-16-[(2s,3r,4s,6e,8r,9r)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on Oxohygrolidin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022206372D          

 41 41  0  0  1  0            999 V2000
   -4.0220    3.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 17 39  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309022206372D          

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   -3.3075    1.2051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0220    0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931    0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786   -1.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -0.0324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1641    0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -0.4449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4497   -1.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648   -0.0324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9793   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648    0.7926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5443    0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    1.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    2.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290    2.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    2.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    3.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290    3.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    4.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    4.8604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8600    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648    5.0214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2648    5.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    4.8604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3897    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599    4.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    3.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    3.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    2.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    2.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599    1.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    0.9535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3897    0.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    0.0836    0.0000 C   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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 17 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148813

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](O)[C@H](C)\C=C\C(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C(C)=C\C(\C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C\C(C)=C\C=C\[C@@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O7/c1-11-28(35)22(4)15-16-29(36)26(8)32(38)27(9)33-30(40-10)14-12-13-20(2)17-23(5)31(37)24(6)18-21(3)19-25(7)34(39)41-33/h12-16,18-19,22-24,26-28,30-33,35,37-38H,11,17H2,1-10H3/b14-12+,16-15+,20-13+,21-18+,25-19+/t22-,23+,24-,26-,27+,28-,30+,31+,32+,33-/m1/s1

> <INCHI_KEY>
HBTGJJXCZRLXJW-YMGFNHCLSA-N

> <FORMULA>
C34H54O7

> <MOLECULAR_WEIGHT>
574.799

> <EXACT_MASS>
574.386954079

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
65.85106445616434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S,6E,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
6.1460405566666685

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.51691740218643

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.437077886074004

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5848389371619492

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
168.94410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S,6E,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <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      -7.508   6.099   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.508   4.559   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.174   3.789   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.840   4.559   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.174   2.249   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.508   1.479   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.840   1.479   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.840  -0.061   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.507  -0.831   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.507  -2.371   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.173  -0.061   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.173   1.479   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.839  -0.831   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.839  -2.371   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.494  -0.061   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.828  -0.831   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.494   1.479   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.016   1.780   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.297   2.635   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.577   1.780   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.597   4.146   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.174   4.735   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.453   5.426   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.597   6.707   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.174   6.117   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.297   8.217   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.016   9.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.605  10.496   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.494   9.373   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.494  10.913   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.005   9.073   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.594  10.496   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.285   8.217   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.586   6.707   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.163   6.117   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.441   5.426   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.586   4.146   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.285   2.635   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.005   1.780   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.594   0.357   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.121   0.156   0.000  0.00  0.00           C+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                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   39                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   17   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₄O₇

Average Mass

574.7990 Da

Monoisotopic Mass

574.38695 Da

IUPAC Name

(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S,6E,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

Traditional Name

(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S,6E,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

CAS Registry Number

Not Available

SMILES

CC[C@@H](O)[C@H](C)\C=C\C(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C(C)=C\C(\C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C\C(C)=C\C=C\[C@@H]1OC

InChI Identifier

InChI=1S/C34H54O7/c1-11-28(35)22(4)15-16-29(36)26(8)32(38)27(9)33-30(40-10)14-12-13-20(2)17-23(5)31(37)24(6)18-21(3)19-25(7)34(39)41-33/h12-16,18-19,22-24,26-28,30-33,35,37-38H,11,17H2,1-10H3/b14-12+,16-15+,20-13+,21-18+,25-19+/t22-,23+,24-,26-,27+,28-,30+,31+,32+,33-/m1/s1

InChI Key

HBTGJJXCZRLXJW-YMGFNHCLSA-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
Streptomyces hygroscopicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Fatty alcohol
B'-hydroxy-alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
Fatty acyl
Acryloyl-group
Enone
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Alpha,beta-unsaturated ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Ether
Dialkyl ether
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	4.89	ALOGPS
logP	6.15	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	-0.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	168.94 m³·mol⁻¹	ChemAxon
Polarizability	65.85 Å³	ChemAxon
Number of Rings	1	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

107449994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101421469

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3e,5e,7r,8s,9s,11e,13e,15s,16r)-16-[(2s,3r,4s,6e,8r,9r)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (NP0148813)

MOL for NP0148813 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-16-[(2s,3r,4s,6e,8r,9r)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D MOL for NP0148813 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-16-[(2s,3r,4s,6e,8r,9r)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D SDF for NP0148813 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-16-[(2s,3r,4s,6e,8r,9r)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D-SDF for NP0148813 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-16-[(2s,3r,4s,6e,8r,9r)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

PDB for NP0148813 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-16-[(2s,3r,4s,6e,8r,9r)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D PDB for NP0148813 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-16-[(2s,3r,4s,6e,8r,9r)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

SMILES for NP0148813 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-16-[(2s,3r,4s,6e,8r,9r)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

INCHI for NP0148813 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-16-[(2s,3r,4s,6e,8r,9r)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

Structure for NP0148813 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-16-[(2s,3r,4s,6e,8r,9r)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D Structure for NP0148813 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-16-[(2s,3r,4s,6e,8r,9r)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)