NP-MRD: Showing NP-Card for {3,4,5-trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate (NP0148793)

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Record Information

Version

2.0

Created at

2022-09-02 04:35:51 UTC

Updated at

2022-09-02 04:35:51 UTC

NP-MRD ID

NP0148793

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{3,4,5-trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate

Description

{3,4,5-Trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. {3,4,5-trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate is found in Polyangium fumosum. {3,4,5-Trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231520272D          

 67 67  0  0  0  0            999 V2000
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7348   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9775   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3275   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  4  0  0  0
 39 40  2  0  0  0  0
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 42 43  2  0  0  0  0
 44 43  1  4  0  0  0
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 47 48  2  0  0  0  0
 49 48  1  4  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 52 50  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 35 59  1  0  0  0  0
 31 60  1  0  0  0  0
 27 61  1  0  0  0  0
 19 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 17 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END

     RDKit          3D

157157  0  0  0  0  0  0  0  0999 V2000
   -3.6196    0.1105    3.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389   -0.3803    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185   -0.9381    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5983   -1.0768    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4292   -0.7342    2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1320   -1.9015    2.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0678   -2.7067    3.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9762   -2.6231    1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8436   -1.2241    3.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9686   -0.6167    3.4074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6089    0.7926    3.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6718    1.1942    2.2894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1104    2.3173    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9023    2.7001    0.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2487    0.7328   -2.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3378    0.5605   -1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9516    0.5403   -2.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3893    0.3171   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4774   -0.3193   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9368   -1.3010   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0487   -0.0276    2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0656   -2.5999    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148   -3.8103    3.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231520272D          

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 52 50  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 35 59  1  0  0  0  0
 31 60  1  0  0  0  0
 27 61  1  0  0  0  0
 19 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 17 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCC(=O)OCC1OC(OC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C59H90O8/c1-45(2)28-18-16-14-13-15-17-19-41-53(60)65-44-52-54(61)55(62)56(63)57(66-52)67-59(11,12)43-27-40-51(8)38-25-36-49(6)34-23-32-47(4)30-21-20-29-46(3)31-22-33-48(5)35-24-37-50(7)39-26-42-58(9,10)64/h20-27,29-40,45,52,54-57,61-64H,13-19,28,41-44H2,1-12H3

> <INCHI_KEY>
YOTMSGULIKMYJV-UHFFFAOYSA-N

> <FORMULA>
C59H90O8

> <MOLECULAR_WEIGHT>
927.361

> <EXACT_MASS>
926.663569858

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
115.9727638083697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3,4,5-trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate

> <ALOGPS_LOGP>
9.08

> <JCHEM_LOGP>
12.73588079166667

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.214653323553652

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.211779869881445

> <JCHEM_PKA_STRONGEST_BASIC>
-1.237551523530556

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
294.1606999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5-trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      24.006 -16.940   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      28.007 -16.170   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      30.675 -16.170   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      32.008 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.238 -18.274   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.778 -15.606   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.342 -17.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.676 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.009 -17.710   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.343 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.677 -17.710   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.010 -16.940   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      41.344 -17.710   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      42.678 -16.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      44.011 -17.710   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      45.345 -16.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      46.679 -17.710   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      48.012 -16.940   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      49.346 -17.710   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      50.680 -16.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      52.013 -17.710   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      53.347 -16.940   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      54.681 -17.710   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      54.681 -19.250   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      56.015 -16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      57.348 -17.710   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      58.682 -16.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      60.016 -17.710   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      60.016 -19.250   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      61.349 -16.940   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      62.683 -17.710   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      64.017 -16.940   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      65.350 -17.710   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      65.350 -19.250   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      66.684 -16.940   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      68.018 -17.710   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      69.351 -16.940   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      69.351 -15.400   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      69.351 -13.860   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      70.891 -15.400   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      67.811 -15.400   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      48.012 -15.400   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      42.678 -15.400   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      37.343 -15.400   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      28.007 -20.790   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      25.340 -19.250   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   66                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   62                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   61                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   60                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   59                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55                                                            
CONECT   59   35                                                            
CONECT   60   31                                                            
CONECT   61   27                                                            
CONECT   62   19   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   17   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  134    0
END

View in JSmol

Synonyms

Value	Source
{3,4,5-trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoic acid	Generator

Chemical Formula

C₅₉H₉₀O₈

Average Mass

927.3610 Da

Monoisotopic Mass

926.66357 Da

IUPAC Name

{3,4,5-trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate

Traditional Name

{3,4,5-trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCC(=O)OCC1OC(OC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C59H90O8/c1-45(2)28-18-16-14-13-15-17-19-41-53(60)65-44-52-54(61)55(62)56(63)57(66-52)67-59(11,12)43-27-40-51(8)38-25-36-49(6)34-23-32-47(4)30-21-20-29-46(3)31-22-33-48(5)35-24-37-50(7)39-26-42-58(9,10)64/h20-27,29-40,45,52,54-57,61-64H,13-19,28,41-44H2,1-12H3

InChI Key

YOTMSGULIKMYJV-UHFFFAOYSA-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
Polyangium fumosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Naphthopyran
Naphthalene
Caprolactone
Oxepane
Pyran
Oxane
Cyclic alcohol
Furan
Heteroaromatic compound
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	9.08	ALOGPS
logP	12.74	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	294.16 m³·mol⁻¹	ChemAxon
Polarizability	115.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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 {3,4,5-trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate (NP0148793)

MOL for NP0148793 ({3,4,5-trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate)

3D MOL for NP0148793 ({3,4,5-trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate)

3D SDF for NP0148793 ({3,4,5-trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate)

3D-SDF for NP0148793 ({3,4,5-trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate)

PDB for NP0148793 ({3,4,5-trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate)

3D PDB for NP0148793 ({3,4,5-trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate)

SMILES for NP0148793 ({3,4,5-trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate)

INCHI for NP0148793 ({3,4,5-trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate)

Structure for NP0148793 ({3,4,5-trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate)

3D Structure for NP0148793 ({3,4,5-trihydroxy-6-[(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxy]oxan-2-yl}methyl 11-methyldodecanoate)