NP-MRD: Showing NP-Card for (7e,9e,11e)-12-[(1z,6z)-16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,7,15,19-tetramethyl-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 (NP0226272)

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Record Information

Version

2.0

Created at

2022-09-06 05:15:17 UTC

Updated at

2022-09-06 05:15:17 UTC

NP-MRD ID

NP0226272

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7e,9e,11e)-12-[(1z,6z)-16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,7,15,19-tetramethyl-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

Aurantin b belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds. Based on a literature review very few articles have been published on aurantin b.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062207152D          

 56 60  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
    0.4771    0.2762    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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  2  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
M  END

     RDKit          3D

116120  0  0  0  0  0  0  0  0999 V2000
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   -1.1786    0.5835    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6451    1.2202    1.4484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1166    1.8989    0.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895    3.2497    0.2951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9874    3.5091   -0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    4.4555   -1.6670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3034    3.8625   -2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8667    5.7375   -1.0653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8758    6.7080   -1.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7986    6.3943    0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4260    3.9721    1.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8265    0.2188    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732   -0.5242    3.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -0.6214    3.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -0.9425    1.9226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0023   -1.4215    1.9987 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7284   -2.6849   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -1.7423    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6187   -0.8431    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -1.1804   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572   -1.1413   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -1.4619   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3650   -1.3775   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594   -1.6790   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2865   -2.1933   -2.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7387   -1.5380   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6752   -0.5799   -0.9814 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9870   -1.0555   -2.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8103   -1.7663   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062207152D          

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M  END
> <DATABASE_ID>
NP0226272

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(O)C(C)C(O)=O)C\C(C)=C\C=C\C=C\C1C(C)=CC2C(CCC(C)C2O[C@H]2O[C@@H](C)[C@H](O)C(=O)[C@@H]2O)C2\C1=C1\C(C)C(O)C\C\1=C(C)\C(=O)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H60O12/c1-20(16-21(2)17-32(45)26(7)41(50)51)12-10-9-11-13-28-23(4)18-31-29(15-14-22(3)40(31)55-44-39(49)38(48)37(47)27(8)54-44)36-35(28)34-25(6)33(46)19-30(34)24(5)42(52)56-43(36)53/h9-13,18,21-22,25-29,31-33,36-37,39-40,44-47,49H,14-17,19H2,1-8H3,(H,50,51)/b10-9+,13-11+,20-12+,30-24-,35-34-/t21?,22?,25?,26?,27-,28?,29?,31?,32?,33?,36?,37-,39-,40?,44+/m0/s1

> <INCHI_KEY>
MPPYMLNQFAPEHU-WICFQGSQSA-N

> <FORMULA>
C44H60O12

> <MOLECULAR_WEIGHT>
780.952

> <EXACT_MASS>
780.408477372

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
84.42377717027055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7E,9E,11E)-12-[(6Z)-16-{[(2S,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,7,15,19-tetramethyl-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>
4.878498956333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.479154388228833

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.770682163119296

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1873434656908186

> <JCHEM_POLAR_SURFACE_AREA>
197.11999999999998

> <JCHEM_REFRACTIVITY>
212.22080000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7E,9E,11E)-12-[(6Z)-16-{[(2S,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,7,15,19-tetramethyl-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       0.891   0.516   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.108  -1.737   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.368  -0.851   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.600  -1.774   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.071  -1.321   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.102  -3.232   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.989  -4.491   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.562  -3.209   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.843  -4.570   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.115  -5.438   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.449  -4.668   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.782  -5.438   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.116  -4.668   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.450  -5.438   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.784  -4.668   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.117  -5.438   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.117  -6.978   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.451  -4.668   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.785  -5.438   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.785  -6.978   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.118  -4.668   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.452  -5.438   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      16.452  -6.978   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      17.786  -4.668   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.786  -3.128   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.119  -5.438   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      20.453  -4.668   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      19.119  -6.978   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
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   37                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   30   37                                                  
CONECT   37   36   22   38                                                  
CONECT   38   37    2   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₆₀O₁₂

Average Mass

780.9520 Da

Monoisotopic Mass

780.40848 Da

IUPAC Name

(7E,9E,11E)-12-[(6Z)-16-{[(2S,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,7,15,19-tetramethyl-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(CCC(C)C2O[C@H]2O[C@@H](C)[C@H](O)C(=O)[C@@H]2O)C2\C1=C1\C(C)C(O)C\C\1=C(C)\C(=O)OC2=O

InChI Identifier

InChI=1S/C44H60O12/c1-20(16-21(2)17-32(45)26(7)41(50)51)12-10-9-11-13-28-23(4)18-31-29(15-14-22(3)40(31)55-44-39(49)38(48)37(47)27(8)54-44)36-35(28)34-25(6)33(46)19-30(34)24(5)42(52)56-43(36)53/h9-13,18,21-22,25-29,31-33,36-37,39-40,44-47,49H,14-17,19H2,1-8H3,(H,50,51)/b10-9+,13-11+,20-12+,30-24-,35-34-/t21?,22?,25?,26?,27-,28?,29?,31?,32?,33?,36?,37-,39-,40?,44+/m0/s1

InChI Key

MPPYMLNQFAPEHU-WICFQGSQSA-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

Description

Belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroxyeicosatrienoic acids

Alternative Parents

Substituents

Hydroxyeicosatrienoic acid
Tricarboxylic acid or derivatives
Fatty alcohol
Beta-hydroxy acid
Oxane
Monosaccharide
Hydroxy acid
Cyclic alcohol
Carboxylic acid anhydride
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
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	4.88	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	212.22 m³·mol⁻¹	ChemAxon
Polarizability	84.42 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

78445311

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14080749

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-[(1z,6z)-16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,7,15,19-tetramethyl-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 (NP0226272)

MOL for NP0226272 ((7e,9e,11e)-12-[(1z,6z)-16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,7,15,19-tetramethyl-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 NP0226272 ((7e,9e,11e)-12-[(1z,6z)-16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,7,15,19-tetramethyl-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 NP0226272 ((7e,9e,11e)-12-[(1z,6z)-16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,7,15,19-tetramethyl-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 NP0226272 ((7e,9e,11e)-12-[(1z,6z)-16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,7,15,19-tetramethyl-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 NP0226272 ((7e,9e,11e)-12-[(1z,6z)-16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,7,15,19-tetramethyl-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 NP0226272 ((7e,9e,11e)-12-[(1z,6z)-16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,7,15,19-tetramethyl-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 NP0226272 ((7e,9e,11e)-12-[(1z,6z)-16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,7,15,19-tetramethyl-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 NP0226272 ((7e,9e,11e)-12-[(1z,6z)-16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,7,15,19-tetramethyl-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 NP0226272 ((7e,9e,11e)-12-[(1z,6z)-16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,7,15,19-tetramethyl-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 NP0226272 ((7e,9e,11e)-12-[(1z,6z)-16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,7,15,19-tetramethyl-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)