NP-MRD: Showing NP-Card for 2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate (NP0323046)

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Record Information

Version

2.0

Created at

2022-09-12 02:12:42 UTC

Updated at

2022-09-12 02:12:42 UTC

NP-MRD ID

NP0323046

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate

Description

2-{[4-(Acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. 2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate is found in Pseudocosmospora joca. Based on a literature review very few articles have been published on 2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122204122D          

 55 55  0  0  0  0            999 V2000
  -15.0927    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6802    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0927   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6802   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0927   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6802   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0927   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6802   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8552   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4427   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8552   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6177   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2052   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3802   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9677   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1427   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7302   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9052   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4927   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4927   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9052   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7302   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0158   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4447   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3177   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7302   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3177   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4927   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0802   -8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0802   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9677   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3802   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9677   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3802   -8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2052   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6177   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6177   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4427   -6.2388    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
  6  5  1  4  0  0  0
  6  7  2  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  4  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 16 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 14 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 13 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

123123  0  0  0  0  0  0  0  0999 V2000
   -3.2399   -2.8065    5.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215   -3.3235    4.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2499    0.3196    5.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549    1.4338    5.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    2.7498    5.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    3.7268    4.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    4.0983    3.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    4.8426    4.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    3.7229    2.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    4.1974    1.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1357    3.1821    0.8298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4174    2.4477   -0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    1.0979   -0.0374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5196    0.2122    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352    0.1846   -0.3930 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8110    2.1248   -1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    3.3553   -1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    1.7838   -2.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -0.9535   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1646   -4.0503   -3.7496 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.0741   -1.5874   -2.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759   -3.0880   -2.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862   -3.7829   -2.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -5.2515   -1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5101   -3.1203   -2.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582    3.7945    0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
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 55123  1  0
M  END


  Mrv1652309122204122D          

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 13 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323046

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CCCC(=O)OC1C(OC(CC(OC(C)=O)C(C)=CCOC(C(O)CO)C(O)C(O)CO)C(C)(O)CCC=C(C)C)OC(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H68O16/c1-7-8-9-10-11-12-13-16-32(46)55-37-35(49)34(48)30(23-42)53-38(37)54-31(39(6,50)18-14-15-24(2)3)20-29(52-26(5)43)25(4)17-19-51-36(28(45)22-41)33(47)27(44)21-40/h11-12,15,17,27-31,33-38,40-42,44-45,47-50H,7-10,13-14,16,18-23H2,1-6H3

> <INCHI_KEY>
BNBIPVQRFYGGRR-UHFFFAOYSA-N

> <FORMULA>
C39H68O16

> <MOLECULAR_WEIGHT>
792.957

> <EXACT_MASS>
792.45073611

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
85.88461179314939

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate

> <JCHEM_LOGP>
0.789702161333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.916422645261118

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.411368894976398

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974439595970537

> <JCHEM_POLAR_SURFACE_AREA>
262.35999999999996

> <JCHEM_REFRACTIVITY>
202.28750000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0     -28.173   1.691   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -27.403   0.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -28.173  -0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -27.403  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -28.173  -3.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -27.403  -4.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -28.173  -6.311   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -27.403  -7.645   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -25.863  -7.645   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -25.093  -8.978   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -25.863 -10.312   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0     -23.553  -8.978   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -22.783 -10.312   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.243 -10.312   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -20.473  -8.978   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -18.933  -8.978   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -18.163  -7.645   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.623  -7.645   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -15.853  -8.978   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -14.313  -8.978   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.543  -7.645   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -13.543 -10.312   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -15.853  -6.311   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.623  -4.977   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.313  -6.311   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.543  -4.977   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -12.003  -4.977   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -11.233  -3.644   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -11.233  -0.976   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -13.543  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -14.313  -0.976   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.693  -3.644   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.923  -4.977   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.923  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.693  -0.976   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.383  -2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.613  -0.976   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -18.163 -10.312   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -16.829  -9.542   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -19.497 -11.082   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -17.393 -11.646   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.163 -12.979   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.393 -14.313   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -15.853 -14.313   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -15.083 -15.647   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -15.083 -12.979   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -20.473 -11.646   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -21.243 -12.979   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -20.473 -14.313   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -21.243 -15.647   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -22.783 -12.979   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -23.553 -14.313   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -23.553 -11.646   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -25.093 -11.646   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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   54                                                  
CONECT   14   13   15   48                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   39                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   16   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   14   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   13   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

View in JSmol

Synonyms

Value	Source
2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoic acid	Generator

Chemical Formula

C₃₉H₆₈O₁₆

Average Mass

792.9570 Da

Monoisotopic Mass

792.45074 Da

IUPAC Name

2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate

Traditional Name

2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate

CAS Registry Number

Not Available

SMILES

CCCCCC=CCCC(=O)OC1C(OC(CC(OC(C)=O)C(C)=CCOC(C(O)CO)C(O)C(O)CO)C(C)(O)CCC=C(C)C)OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C39H68O16/c1-7-8-9-10-11-12-13-16-32(46)55-37-35(49)34(48)30(23-42)53-38(37)54-31(39(6,50)18-14-15-24(2)3)20-29(52-26(5)43)25(4)17-19-51-36(28(45)22-41)33(47)27(44)21-40/h11-12,15,17,27-31,33-38,40-42,44-45,47-50H,7-10,13-14,16,18-23H2,1-6H3

InChI Key

BNBIPVQRFYGGRR-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
Pseudocosmospora joca	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Terpene glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Farsesane sesquiterpenoid
Sesquiterpenoid
Alkyl glycoside
Fatty alcohol ester
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Primary alcohol
Organooxygen compound
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	0.79	ChemAxon
pKa (Strongest Acidic)	12.41	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	262.36 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	202.29 m³·mol⁻¹	ChemAxon
Polarizability	85.88 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

76031886

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate (NP0323046)

MOL for NP0323046 (2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate)

3D MOL for NP0323046 (2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate)

3D SDF for NP0323046 (2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate)

3D-SDF for NP0323046 (2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate)

PDB for NP0323046 (2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate)

3D PDB for NP0323046 (2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate)

SMILES for NP0323046 (2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate)

INCHI for NP0323046 (2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate)

Structure for NP0323046 (2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate)

3D Structure for NP0323046 (2-{[4-(acetyloxy)-7-hydroxy-3,7,11-trimethyl-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl dec-4-enoate)