NP-MRD: Showing NP-Card for (1s,2r,6r,7r,8r,9r,12s,13r,14s)-12,13,14-trihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-9-yl butanoate (NP0271691)

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Record Information

Version

2.0

Created at

2022-09-08 18:04:10 UTC

Updated at

2022-09-08 18:04:10 UTC

NP-MRD ID

NP0271691

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,6r,7r,8r,9r,12s,13r,14s)-12,13,14-trihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-9-yl butanoate

Description

Litophynol B belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton. (1s,2r,6r,7r,8r,9r,12s,13r,14s)-12,13,14-trihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-9-yl butanoate is found in Cladiella krempfi. (1s,2r,6r,7r,8r,9r,12s,13r,14s)-12,13,14-trihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-9-yl butanoate was first documented in 2018 (PMID: 30336194). Based on a literature review very few articles have been published on litophynol B (PMID: 35323517).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082220042D          

 30 32  0  0  1  0            999 V2000
   -3.2561    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205    1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055    2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699    2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    3.0711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9139    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934    3.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988    4.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    2.4037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1001    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9285    0.8430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7359    1.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    2.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2295    2.7299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4011    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835    2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    0.6173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8326    0.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    0.2048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1181   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    0.2910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6510   -0.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10  2  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  1  6  0  0  0
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 17 18  2  0  0  0  0
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 14 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 26 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END

     RDKit          3D

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   -2.7082    0.1342    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9777    0.7865   -2.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4607   -1.8078   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -1.5776    0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755   -3.0298   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -3.2866   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390   -3.4761    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    1.3878   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    2.7436   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    3.5794   -0.0152 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8513    3.1530    1.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    3.8212   -0.4416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0999    5.3071   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    3.5692   -1.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    3.0532    0.3086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0066    3.6018   -0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0233   -2.7428   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -4.1419   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460   -0.2869    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    1.2866    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    1.2883   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -0.5548   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    1.4052   -3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    1.1856   -2.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -0.1026   -3.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4559   -3.9245   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9461   -4.1668   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5548   -2.5110    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -4.0419    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 20  1  0
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 17 16  1  0
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 13  9  1  0
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 10  2  1  0
  2  1  2  3
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 21 57  1  0
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 15 50  1  0
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 28 68  1  0
 29 69  1  1
 30 70  1  0
 11 47  1  6
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  3 33  1  0
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  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
M  END


  Mrv1652309082220042D          

 30 32  0  0  1  0            999 V2000
   -3.2561    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205    1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055    2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4849    3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835    2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    0.6173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8326    0.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    0.2048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1181   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 26 28  1  1  0  0  0
 26 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0271691

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)O[C@]1(C)CC[C@H](O)[C@@](C)(O)[C@@H](O)[C@H]2O[C@@H]1[C@H]1[C@@H]2C(=C)CC[C@@H]1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O6/c1-7-8-17(26)30-23(5)12-11-16(25)24(6,28)21(27)20-18-14(4)9-10-15(13(2)3)19(18)22(23)29-20/h13,15-16,18-22,25,27-28H,4,7-12H2,1-3,5-6H3/t15-,16+,18+,19-,20+,21+,22-,23-,24-/m1/s1

> <INCHI_KEY>
PQYFROFSCDOVOT-NTWQZCSUSA-N

> <FORMULA>
C24H40O6

> <MOLECULAR_WEIGHT>
424.578

> <EXACT_MASS>
424.282489008

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
47.107341739452586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,6R,7R,8R,9R,12S,13R,14S)-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-6-(propan-2-yl)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl butanoate

> <JCHEM_LOGP>
2.795059222333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.88481589206615

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.683262965810261

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2700836274343663

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
113.30799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6R,7R,8R,9R,12S,13R,14S)-12,13,14-trihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.078   1.512   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.452   2.919   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.357   4.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.730   5.572   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.199   5.733   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.573   7.140   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.041   7.301   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.478   8.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.294   4.487   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.920   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.600   1.574   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.240   3.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.960   5.257   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.428   5.096   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.749   6.602   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.905   5.866   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.239   5.096   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.239   3.556   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.573   5.866   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.906   5.096   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.240   5.866   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.716   4.065   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.036   2.559   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.410   1.152   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.554   0.122   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.924   0.382   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.221  -0.648   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.550  -1.025   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.455   0.543   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.082  -0.864   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   13                                                  
CONECT   10    9    2   11                                                  
CONECT   11   10   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16   22                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   14   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   11   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₀O₆

Average Mass

424.5780 Da

Monoisotopic Mass

424.28249 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC(=O)O[C@]1(C)CC[C@H](O)[C@@](C)(O)[C@@H](O)[C@H]2O[C@@H]1[C@H]1[C@@H]2C(=C)CC[C@@H]1C(C)C

InChI Identifier

InChI=1S/C24H40O6/c1-7-8-17(26)30-23(5)12-11-16(25)24(6,28)21(27)20-18-14(4)9-10-15(13(2)3)19(18)22(23)29-20/h13,15-16,18-22,25,27-28H,4,7-12H2,1-3,5-6H3/t15-,16+,18+,19-,20+,21+,22-,23-,24-/m1/s1

InChI Key

PQYFROFSCDOVOT-NTWQZCSUSA-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
Cladiella krempfi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Eunicellane and asbestinane diterpenoids

Alternative Parents

Substituents

Cladiellane diterpenoid
Eunicellane-type diterpenoid
Fatty acid ester
Cyclitol or derivatives
Fatty acyl
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxide
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

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

23327317

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44559732

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sun LL, Li XW, Guo YW: Ximaoornatins A-C, Polyoxygenated Diterpenoids from the Hainan Soft Coral Sinularia ornata. Mar Drugs. 2022 Mar 20;20(3). pii: md20030218. doi: 10.3390/md20030218. [PubMed:35323517 ]
Ru T, Cai YS, Li H, Tang W, Wang H, Guo YW: Further new eunicellin-based diterpenoids from the Guangxi Weizhou soft coral Cladiella krempfi. Fitoterapia. 2018 Nov;131:200-203. doi: 10.1016/j.fitote.2018.10.012. Epub 2018 Oct 16. [PubMed:30336194 ]
LOTUS database [Link]

Showing NP-Card for (1s,2r,6r,7r,8r,9r,12s,13r,14s)-12,13,14-trihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-9-yl butanoate (NP0271691)

MOL for NP0271691 ((1s,2r,6r,7r,8r,9r,12s,13r,14s)-12,13,14-trihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-9-yl butanoate)

3D MOL for NP0271691 ((1s,2r,6r,7r,8r,9r,12s,13r,14s)-12,13,14-trihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-9-yl butanoate)

3D SDF for NP0271691 ((1s,2r,6r,7r,8r,9r,12s,13r,14s)-12,13,14-trihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-9-yl butanoate)

3D-SDF for NP0271691 ((1s,2r,6r,7r,8r,9r,12s,13r,14s)-12,13,14-trihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-9-yl butanoate)

PDB for NP0271691 ((1s,2r,6r,7r,8r,9r,12s,13r,14s)-12,13,14-trihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-9-yl butanoate)

3D PDB for NP0271691 ((1s,2r,6r,7r,8r,9r,12s,13r,14s)-12,13,14-trihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-9-yl butanoate)

SMILES for NP0271691 ((1s,2r,6r,7r,8r,9r,12s,13r,14s)-12,13,14-trihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-9-yl butanoate)

INCHI for NP0271691 ((1s,2r,6r,7r,8r,9r,12s,13r,14s)-12,13,14-trihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-9-yl butanoate)

Structure for NP0271691 ((1s,2r,6r,7r,8r,9r,12s,13r,14s)-12,13,14-trihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-9-yl butanoate)

3D Structure for NP0271691 ((1s,2r,6r,7r,8r,9r,12s,13r,14s)-12,13,14-trihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-9-yl butanoate)