NP-MRD: Showing NP-Card for (1s,4as,7s,11ar)-7-(acetyloxy)-4-[(2e)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1h,4ah,5h,6h,10h,11ah-cyclonona[c]pyran-1-yl acetate (NP0176099)

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Record Information

Version

2.0

Created at

2022-09-03 13:42:11 UTC

Updated at

2022-09-03 13:42:11 UTC

NP-MRD ID

NP0176099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4as,7s,11ar)-7-(acetyloxy)-4-[(2e)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1h,4ah,5h,6h,10h,11ah-cyclonona[c]pyran-1-yl acetate

Description

(1S,4aS,7S,11aR)-7-(acetyloxy)-4-[(2E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1H,4aH,5H,6H,7H,10H,11H,11aH-cyclonona[c]pyran-1-yl acetate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. (1s,4as,7s,11ar)-7-(acetyloxy)-4-[(2e)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1h,4ah,5h,6h,10h,11ah-cyclonona[c]pyran-1-yl acetate is found in Eunephthya thyrsoidea. Based on a literature review very few articles have been published on (1S,4aS,7S,11aR)-7-(acetyloxy)-4-[(2E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1H,4aH,5H,6H,7H,10H,11H,11aH-cyclonona[c]pyran-1-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032215422D          

 31 32  0  0  1  0            999 V2000
    2.8895    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111   -1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   -1.9630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6525   -2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192   -2.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191   -3.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -4.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288   -3.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -1.6002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0572   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572   -2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737   -5.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -3.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572   -0.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0572    0.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    1.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.7752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 15 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31  2  1  1  0  0  0
 14 31  1  0  0  0  0
M  END

     RDKit          3D

 63 64  0  0  0  0  0  0  0  0999 V2000
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   -2.2098    1.0405   -2.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2692   -0.6397    1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -1.7469   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0278   -1.3085   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911   -2.2764   -0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -1.8139   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799   -1.3051    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752   -2.0713    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938   -3.4831   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180   -1.3178   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693   -2.0215    1.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509    1.0091    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    2.2321    0.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573    2.3514    0.7400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3468    3.6703    0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8911   -0.0074    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9852   -1.9854   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -0.2685   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032215422D          

 31 32  0  0  1  0            999 V2000
    2.8895    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111   -1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   -1.9630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6525   -2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192   -2.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191   -3.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -4.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288   -3.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7717   -1.6002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4862   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737   -5.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -3.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0572    0.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    1.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.7752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
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  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0176099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1OC=C([C@H]2CC[C@](C)(OC(C)=O)C=CCC(=C)[C@H]12)C(=O)\C=C\C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O7/c1-15-8-7-11-24(6,31-17(3)26)13-9-18-19(20(27)10-12-23(4,5)28)14-29-22(21(15)18)30-16(2)25/h7,10-12,14,18,21-22,28H,1,8-9,13H2,2-6H3/b11-7?,12-10+/t18-,21+,22+,24-/m1/s1

> <INCHI_KEY>
HQKMATXOYCWETH-VZIFCVHTSA-N

> <FORMULA>
C24H32O7

> <MOLECULAR_WEIGHT>
432.513

> <EXACT_MASS>
432.21480337

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.931180881194166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4aS,7S,11aR)-7-(acetyloxy)-4-[(2E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1H,4aH,5H,6H,7H,10H,11H,11aH-cyclonona[c]pyran-1-yl acetate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.752885263999999

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.98321061214429

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8061436782480866

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000002

> <JCHEM_REFRACTIVITY>
117.15829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,7S,11aR)-7-(acetyloxy)-4-[(2E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1H,4aH,5H,6H,10H,11aH-cyclonona[c]pyran-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       5.394   1.066   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.164  -0.267   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.680  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.014  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.541  -2.217   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.014  -3.664   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.551  -3.754   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.369  -5.163   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.249  -6.220   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.604  -7.718   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.774  -5.778   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.680  -4.434   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.164  -4.167   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.174  -2.987   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.840  -3.757   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.840  -5.297   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.506  -6.067   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.174  -6.067   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.174  -7.607   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.508  -8.377   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.841  -9.147   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.738  -9.711   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.278  -7.043   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.506  -2.987   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.506  -1.447   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.840  -0.677   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.840   0.863   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.506   1.633   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.173   0.863   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.506   3.173   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.174  -1.447   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   12                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   31                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   15   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26    2   14                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Value	Source
(1S,4AS,7S,11ar)-7-(acetyloxy)-4-[(2E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1H,4ah,5H,6H,7H,10H,11H,11ah-cyclonona[c]pyran-1-yl acetic acid	Generator

Chemical Formula

C₂₄H₃₂O₇

Average Mass

432.5130 Da

Monoisotopic Mass

432.21480 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1OC=C([C@H]2CC[C@](C)(OC(C)=O)C=CCC(=C)[C@H]12)C(=O)\C=C\C(C)(C)O

InChI Identifier

InChI=1S/C24H32O7/c1-15-8-7-11-24(6,31-17(3)26)13-9-18-19(20(27)10-12-23(4,5)28)14-29-22(21(15)18)30-16(2)25/h7,10-12,14,18,21-22,28H,1,8-9,13H2,2-6H3/b11-7?,12-10+/t18-,21+,22+,24-/m1/s1

InChI Key

HQKMATXOYCWETH-VZIFCVHTSA-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
Eunephthya thyrsoidea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Vinylogous ester
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Acryloyl-group
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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
logP	3.05	ALOGPS
logS	-4.8	ALOGPS

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

163189090

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4as,7s,11ar)-7-(acetyloxy)-4-[(2e)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1h,4ah,5h,6h,10h,11ah-cyclonona[c]pyran-1-yl acetate (NP0176099)

MOL for NP0176099 ((1s,4as,7s,11ar)-7-(acetyloxy)-4-[(2e)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1h,4ah,5h,6h,10h,11ah-cyclonona[c]pyran-1-yl acetate)

3D MOL for NP0176099 ((1s,4as,7s,11ar)-7-(acetyloxy)-4-[(2e)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1h,4ah,5h,6h,10h,11ah-cyclonona[c]pyran-1-yl acetate)

3D SDF for NP0176099 ((1s,4as,7s,11ar)-7-(acetyloxy)-4-[(2e)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1h,4ah,5h,6h,10h,11ah-cyclonona[c]pyran-1-yl acetate)

3D-SDF for NP0176099 ((1s,4as,7s,11ar)-7-(acetyloxy)-4-[(2e)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1h,4ah,5h,6h,10h,11ah-cyclonona[c]pyran-1-yl acetate)

PDB for NP0176099 ((1s,4as,7s,11ar)-7-(acetyloxy)-4-[(2e)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1h,4ah,5h,6h,10h,11ah-cyclonona[c]pyran-1-yl acetate)

3D PDB for NP0176099 ((1s,4as,7s,11ar)-7-(acetyloxy)-4-[(2e)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1h,4ah,5h,6h,10h,11ah-cyclonona[c]pyran-1-yl acetate)

SMILES for NP0176099 ((1s,4as,7s,11ar)-7-(acetyloxy)-4-[(2e)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1h,4ah,5h,6h,10h,11ah-cyclonona[c]pyran-1-yl acetate)

INCHI for NP0176099 ((1s,4as,7s,11ar)-7-(acetyloxy)-4-[(2e)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1h,4ah,5h,6h,10h,11ah-cyclonona[c]pyran-1-yl acetate)

Structure for NP0176099 ((1s,4as,7s,11ar)-7-(acetyloxy)-4-[(2e)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1h,4ah,5h,6h,10h,11ah-cyclonona[c]pyran-1-yl acetate)

3D Structure for NP0176099 ((1s,4as,7s,11ar)-7-(acetyloxy)-4-[(2e)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1h,4ah,5h,6h,10h,11ah-cyclonona[c]pyran-1-yl acetate)