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 tetradecanoate (NP0167685)

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Record Information

Version

2.0

Created at

2022-09-03 03:19:47 UTC

Updated at

2022-09-03 03:19:47 UTC

NP-MRD ID

NP0167685

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 tetradecanoate

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 tetradecanoate belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. {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 tetradecanoate 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 tetradecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151520032D          

 68 68  0  0  0  0            999 V2000
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   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
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8782  -11.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7032   -9.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -10.7250    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  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367  -11.5500    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  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946  -11.5500    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  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1209   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4709   -9.4875    0.0000 O   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
   25.0065   -9.4875    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
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    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
  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
  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  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  4  0  0  0
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 31 32  1  4  0  0  0
 32 33  2  0  0  0  0
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 35 36  1  4  0  0  0
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 53 51  1  4  0  0  0
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 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 36 60  1  0  0  0  0
 32 61  1  0  0  0  0
 28 62  1  0  0  0  0
 20 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 18 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END

     RDKit          3D

160160  0  0  0  0  0  0  0  0999 V2000
   19.1668   -0.6294    4.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3944   -1.3103    2.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2102   -1.1631    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9118    0.2978    1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7041    0.4088    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9527   -0.2482   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8280   -0.1327   -1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5461   -0.8280   -1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8986   -0.7104   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4651   -1.1592   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9039   -1.0411    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4389    0.1698    1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357    0.5290    3.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3487    1.1564    2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8843    0.0756   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    0.1030   -2.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    1.5465   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4646    0.1166   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    1.1500   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    2.6107    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4887   -0.8677   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1174    1.3724   -1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667   -0.0237   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0676   -0.0443    4.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4793   -2.4106    2.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2688   -0.8831    2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3099   -1.5553    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6073    0.7946    2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8030    0.7829    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8665    0.0372    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004151520032D          

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 35 36  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  4  0  0  0
 43 41  1  4  0  0  0
 43 44  2  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 48 46  1  4  0  0  0
 48 49  2  0  0  0  0
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 53 51  1  4  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 36 60  1  0  0  0  0
 32 61  1  0  0  0  0
 28 62  1  0  0  0  0
 20 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 18 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0167685

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=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/C60H92O8/c1-12-13-14-15-16-17-18-19-20-21-22-43-54(61)66-46-53-55(62)56(63)57(64)58(67-53)68-60(10,11)45-30-42-52(7)40-28-38-50(5)36-26-34-48(3)32-24-23-31-47(2)33-25-35-49(4)37-27-39-51(6)41-29-44-59(8,9)65/h23-42,53,55-58,62-65H,12-22,43-46H2,1-11H3

> <INCHI_KEY>
DKOBIKXQKYQNOO-UHFFFAOYSA-N

> <FORMULA>
C60H92O8

> <MOLECULAR_WEIGHT>
941.388

> <EXACT_MASS>
940.679219922

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_POLARIZABILITY>
119.11023267967292

> <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 tetradecanoate

> <ALOGPS_LOGP>
9.25

> <JCHEM_LOGP>
13.337999025333335

> <ALOGPS_LOGS>
-6.27

> <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>
298.8140999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.09e-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 tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      28.007 -19.250   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      32.008 -18.480   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      34.676 -18.480   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      36.009 -19.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.239 -20.584   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.779 -17.916   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.343 -20.020   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.677 -19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.010 -20.020   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.344 -19.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      42.678 -20.020   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.011 -19.250   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      45.345 -20.020   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      46.679 -19.250   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      48.012 -20.020   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      49.346 -19.250   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      50.680 -20.020   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      52.013 -19.250   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      53.347 -20.020   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      54.681 -19.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      56.015 -20.020   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      57.348 -19.250   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      58.682 -20.020   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      58.682 -21.560   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      60.016 -19.250   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      61.349 -20.020   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      62.683 -19.250   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      64.017 -20.020   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      64.017 -21.560   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      65.350 -19.250   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      66.684 -20.020   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      68.018 -19.250   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      69.351 -20.020   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      69.351 -21.560   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      70.685 -19.250   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      72.019 -20.020   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      73.352 -19.250   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      73.352 -17.710   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      73.352 -16.170   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      74.892 -17.710   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      71.812 -17.710   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      52.013 -17.710   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      46.679 -17.710   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      41.344 -17.710   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      34.676 -21.560   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      32.008 -23.100   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      29.341 -21.560   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   67                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   63                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   62                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   61                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   60                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56                                                            
CONECT   60   36                                                            
CONECT   61   32                                                            
CONECT   62   28                                                            
CONECT   63   20   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   18   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  136    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 tetradecanoic acid	Generator

Chemical Formula

C₆₀H₉₂O₈

Average Mass

941.3880 Da

Monoisotopic Mass

940.67922 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 tetradecanoate

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 tetradecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=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/C60H92O8/c1-12-13-14-15-16-17-18-19-20-21-22-43-54(61)66-46-53-55(62)56(63)57(64)58(67-53)68-60(10,11)45-30-42-52(7)40-28-38-50(5)36-26-34-48(3)32-24-23-31-47(2)33-25-35-49(4)37-27-39-51(6)41-29-44-59(8,9)65/h23-42,53,55-58,62-65H,12-22,43-46H2,1-11H3

InChI Key

DKOBIKXQKYQNOO-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 xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Saccharolipid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Oxane
Monosaccharide
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Acetal
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	9.25	ALOGPS
logP	13.34	ChemAxon
logS	-6.3	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	33	ChemAxon
Refractivity	298.81 m³·mol⁻¹	ChemAxon
Polarizability	119.11 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 tetradecanoate (NP0167685)

MOL for NP0167685 ({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 tetradecanoate)

3D MOL for NP0167685 ({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 tetradecanoate)

3D SDF for NP0167685 ({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 tetradecanoate)

3D-SDF for NP0167685 ({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 tetradecanoate)

PDB for NP0167685 ({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 tetradecanoate)

3D PDB for NP0167685 ({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 tetradecanoate)

SMILES for NP0167685 ({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 tetradecanoate)

INCHI for NP0167685 ({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 tetradecanoate)

Structure for NP0167685 ({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 tetradecanoate)

3D Structure for NP0167685 ({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 tetradecanoate)