NP-MRD: Showing NP-Card for (7e,9e,11e)-12-(16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,15,19-trimethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0²,⁶.0¹²,¹⁷]icosa-1,6,18-trien-20-yl)-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid (NP0232999)

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Record Information

Version

2.0

Created at

2022-09-06 14:26:04 UTC

Updated at

2022-09-06 14:26:04 UTC

NP-MRD ID

NP0232999

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7e,9e,11e)-12-(16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,15,19-trimethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0²,⁶.0¹²,¹⁷]icosa-1,6,18-trien-20-yl)-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid

Description

Based on a literature review very few articles have been published on (7E,9E)-12-(16-{[(2S,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,15,19-trimethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0²,⁶.0¹²,¹⁷]Icosa-1,6,18-trien-20-yl)-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062216262D          

 55 59  0  0  1  0            999 V2000
    2.4984   -4.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -3.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -4.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099   -4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -3.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -3.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -4.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -5.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -4.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099   -5.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -6.3174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9276   -6.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -7.0319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1651   -7.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -7.7464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3401   -8.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -7.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099   -8.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099   -7.0319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1349   -7.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   -2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -2.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738   -1.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883   -0.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -0.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001   -0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   -0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526   -0.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724   -2.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -2.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556   -2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556   -3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846   -2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846   -3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8135   -2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8135   -3.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5280   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5280   -1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2425   -2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9569   -2.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2425   -3.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  1  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 26  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  2  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END

     RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
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   -5.0455    0.2169    2.3108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1893   -0.6677    1.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033    0.5877    1.1286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6867    1.8612    1.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447    2.7281    0.2312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0783    3.5578    0.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0103    5.6808    0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693    4.3288   -1.3318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0609    3.3513   -2.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4583    4.9177   -2.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    3.7300   -0.3646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9820    3.3067   -0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -2.5754    1.2572 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0117   -2.2925   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9862   -0.0615    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    1.0682    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9970    1.0885    1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0430    1.6889    0.9037 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0768    0.8439   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062216262D          

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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 26 27  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 37 38  1  0  0  0  0
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 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232999

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(O)C(C)C(O)=O)C\C(C)=C\C=C\C=C\C1C(C)=CC2C(O[C@H]3O[C@@H](C)[C@H](O)C(=O)[C@@H]3O)C(C)CCC2C2\C1=C1\C(C)C(O)CC1=CC(=O)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H58O12/c1-20(15-21(2)16-31(44)25(6)41(50)51)11-9-8-10-12-28-23(4)17-30-29(14-13-22(3)40(30)55-43-39(49)38(48)37(47)26(7)53-43)36-35(28)34-24(5)32(45)18-27(34)19-33(46)54-42(36)52/h8-12,17,19,21-22,24-26,28-32,36-37,39-40,43-45,47,49H,13-16,18H2,1-7H3,(H,50,51)/b9-8+,12-10+,20-11+,27-19?,35-34-/t21?,22?,24?,25?,26-,28?,29?,30?,31?,32?,36?,37-,39-,40?,43+/m0/s1

> <INCHI_KEY>
KJYKCPYZYBKZAR-NLLNJMEVSA-N

> <FORMULA>
C43H58O12

> <MOLECULAR_WEIGHT>
766.925

> <EXACT_MASS>
766.392827308

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
82.30313322756332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7E,9E,11E)-12-(16-{[(2S,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,15,19-trimethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0^{2,6}.0^{12,17}]icosa-1,6,18-trien-20-yl)-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid

> <JCHEM_LOGP>
4.482948467

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.479152003913642

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.770682167034705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1838028228335116

> <JCHEM_POLAR_SURFACE_AREA>
197.11999999999998

> <JCHEM_REFRACTIVITY>
207.86370000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7E,9E,11E)-12-(16-{[(2S,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,15,19-trimethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0^{2,6}.0^{12,17}]icosa-1,6,18-trien-20-yl)-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.664  -7.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.230  -6.974   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.101  -8.021   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.578  -7.791   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.192  -6.458   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.732  -6.458   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.502  -7.791   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.732  -9.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.502 -10.459   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.192  -9.125   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.578 -10.459   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.192 -11.793   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.732 -11.793   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.502 -13.126   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.042 -13.126   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.732 -14.460   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.502 -15.794   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.192 -14.460   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.578 -15.794   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.578 -13.126   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.118 -13.126   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.371  -5.024   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.990  -4.305   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.176  -5.287   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.444  -2.833   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.725  -1.472   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.707  -0.286   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.747  -1.018   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.108  -1.737   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.368  -0.851   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.600  -1.774   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.071  -1.321   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.102  -3.232   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.989  -4.491   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.562  -3.209   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.843  -4.570   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.115  -5.438   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.449  -4.668   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.782  -5.438   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.116  -4.668   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.450  -5.438   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.784  -4.668   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.117  -5.438   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.117  -6.978   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.451  -4.668   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.785  -5.438   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.785  -6.978   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.118  -4.668   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.452  -5.438   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      16.452  -6.978   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      17.786  -4.668   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.786  -3.128   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.119  -5.438   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      20.453  -4.668   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      19.119  -6.978   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12   21                                                  
CONECT   21   20                                                            
CONECT   22    5   23   36                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   29   36                                                  
CONECT   36   35   22   37                                                  
CONECT   37   36    2   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

View in JSmol

Synonyms

Value	Source
(7E,9E)-12-(16-{[(2S,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,15,19-trimethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0,.0,]icosa-1,6,18-trien-20-yl)-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoate	Generator

Chemical Formula

C₄₃H₅₈O₁₂

Average Mass

766.9250 Da

Monoisotopic Mass

766.39283 Da

IUPAC Name

(7E,9E,11E)-12-(16-{[(2S,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,15,19-trimethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0^{2,6}.0^{12,17}]icosa-1,6,18-trien-20-yl)-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CC(O)C(C)C(O)=O)C\C(C)=C\C=C\C=C\C1C(C)=CC2C(O[C@H]3O[C@@H](C)[C@H](O)C(=O)[C@@H]3O)C(C)CCC2C2\C1=C1\C(C)C(O)CC1=CC(=O)OC2=O

InChI Identifier

InChI=1S/C43H58O12/c1-20(15-21(2)16-31(44)25(6)41(50)51)11-9-8-10-12-28-23(4)17-30-29(14-13-22(3)40(30)55-43-39(49)38(48)37(47)26(7)53-43)36-35(28)34-24(5)32(45)18-27(34)19-33(46)54-42(36)52/h8-12,17,19,21-22,24-26,28-32,36-37,39-40,43-45,47,49H,13-16,18H2,1-7H3,(H,50,51)/b9-8+,12-10+,20-11+,27-19?,35-34-/t21?,22?,24?,25?,26-,28?,29?,30?,31?,32?,36?,37-,39-,40?,43+/m0/s1

InChI Key

KJYKCPYZYBKZAR-NLLNJMEVSA-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

Not Available

Chemical Taxonomy

Classification

Not classified

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	4.48	ChemAxon
pKa (Strongest Acidic)	4.77	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.12 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	207.86 m³·mol⁻¹	ChemAxon
Polarizability	82.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7e,9e,11e)-12-(16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,15,19-trimethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0²,⁶.0¹²,¹⁷]icosa-1,6,18-trien-20-yl)-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid (NP0232999)

MOL for NP0232999 ((7e,9e,11e)-12-(16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,15,19-trimethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0²,⁶.0¹²,¹⁷]icosa-1,6,18-trien-20-yl)-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid)

3D MOL for NP0232999 ((7e,9e,11e)-12-(16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,15,19-trimethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0²,⁶.0¹²,¹⁷]icosa-1,6,18-trien-20-yl)-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid)

3D SDF for NP0232999 ((7e,9e,11e)-12-(16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,15,19-trimethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0²,⁶.0¹²,¹⁷]icosa-1,6,18-trien-20-yl)-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid)

3D-SDF for NP0232999 ((7e,9e,11e)-12-(16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,15,19-trimethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0²,⁶.0¹²,¹⁷]icosa-1,6,18-trien-20-yl)-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid)

PDB for NP0232999 ((7e,9e,11e)-12-(16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,15,19-trimethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0²,⁶.0¹²,¹⁷]icosa-1,6,18-trien-20-yl)-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid)

3D PDB for NP0232999 ((7e,9e,11e)-12-(16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,15,19-trimethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0²,⁶.0¹²,¹⁷]icosa-1,6,18-trien-20-yl)-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid)

SMILES for NP0232999 ((7e,9e,11e)-12-(16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,15,19-trimethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0²,⁶.0¹²,¹⁷]icosa-1,6,18-trien-20-yl)-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid)

INCHI for NP0232999 ((7e,9e,11e)-12-(16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,15,19-trimethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0²,⁶.0¹²,¹⁷]icosa-1,6,18-trien-20-yl)-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid)

Structure for NP0232999 ((7e,9e,11e)-12-(16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,15,19-trimethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0²,⁶.0¹²,¹⁷]icosa-1,6,18-trien-20-yl)-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid)

3D Structure for NP0232999 ((7e,9e,11e)-12-(16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,15,19-trimethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0²,⁶.0¹²,¹⁷]icosa-1,6,18-trien-20-yl)-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid)