NP-MRD: Showing NP-Card for (1e,3s,5r,6s)-5,6-bis(acetyloxy)-1-[(2s,3s,4r)-3-(acetyloxy)-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl acetate (NP0240846)

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Record Information

Version

2.0

Created at

2022-09-07 00:45:48 UTC

Updated at

2022-09-07 00:45:49 UTC

NP-MRD ID

NP0240846

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1e,3s,5r,6s)-5,6-bis(acetyloxy)-1-[(2s,3s,4r)-3-(acetyloxy)-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl acetate

Description

Pectinolide F belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1e,3s,5r,6s)-5,6-bis(acetyloxy)-1-[(2s,3s,4r)-3-(acetyloxy)-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl acetate was first documented in 2003 (PMID: 14599529). Based on a literature review very few articles have been published on Pectinolide F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202452D          

 32 32  0  0  1  0            999 V2000
    8.4162    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    6.8405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3065    6.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5766    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3867    5.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0365    5.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263    5.4373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6863    4.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4162    3.4105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6061    3.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    2.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3360    2.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858    1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    0.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559    3.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9858    3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863    2.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0365    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7664    1.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563    6.2168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1462    6.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6061    5.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761    4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959    5.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  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  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 11 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  8 28  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END

     RDKit          3D

 62 62  0  0  0  0  0  0  0  0999 V2000
   -6.2388   -1.1774    2.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -1.4722    1.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730   -0.5491    0.9459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1882   -1.2894   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125   -2.3040   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -3.1607   -1.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -2.2615    0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -1.0246    0.9878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3602   -0.7488    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110   -1.2608    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -1.0291   -0.1742 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0106   -0.1755    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977    0.0663   -0.1435 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1720    0.7126   -1.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441    0.2868   -2.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    1.0423   -3.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289   -0.7540   -2.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    0.8550    0.7576 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6312    0.9386    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    0.2330    2.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559    0.9220    3.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706    0.3481    4.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    2.1139    3.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855   -0.5978   -1.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609   -1.4477   -2.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -0.9434   -3.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -2.6087   -2.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912    0.0691    0.9337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4852    0.9049   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    2.2651    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780    3.2186   -1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371    2.6725    1.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077   -0.1855    3.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2717   -1.9591    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1923   -1.2427    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310    0.2526    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911   -1.7149   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389   -0.5674   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -1.2244    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   -0.1247   -0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   -1.8726    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -2.0668   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184   -0.6530    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276    0.8048    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848   -0.8742   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492    1.6488   -3.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    0.3326   -4.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523    1.6964   -3.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    1.8710    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511    1.7542   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    1.1597    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9166   -0.0443   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    1.1838    5.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   -0.1862    4.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984   -0.3924    4.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    0.0567   -3.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -0.8761   -4.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354   -1.6096   -4.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5070    0.6492    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    4.2313   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    3.0712   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792    3.0374   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 11 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28  3  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  1
  4 37  1  0
  4 38  1  0
  8 39  1  1
  9 40  1  0
 10 41  1  0
 11 42  1  6
 12 43  1  0
 12 44  1  0
 13 45  1  6
 16 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  1
 19 50  1  0
 19 51  1  0
 19 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 28 59  1  1
 31 60  1  0
 31 61  1  0
 31 62  1  0
M  END


  Mrv1652309072202452D          

 32 32  0  0  1  0            999 V2000
    8.4162    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    6.8405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3065    6.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5766    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3867    5.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0365    5.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263    5.4373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6863    4.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4162    3.4105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6061    3.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    2.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3360    2.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858    1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    0.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559    3.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9858    3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863    2.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0365    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7664    1.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563    6.2168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1462    6.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6061    5.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761    4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959    5.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  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  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 11 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  8 28  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0240846

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1CC(=O)O[C@@H](\C=C\[C@H](C[C@@H](OC(C)=O)[C@H](C)OC(C)=O)OC(C)=O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O11/c1-11(28-12(2)22)18(30-14(4)24)9-16(29-13(3)23)7-8-17-21(31-15(5)25)19(27-6)10-20(26)32-17/h7-8,11,16-19,21H,9-10H2,1-6H3/b8-7+/t11-,16+,17-,18+,19+,21+/m0/s1

> <INCHI_KEY>
YNTIAHRXSYOOOL-OHFKBAQNSA-N

> <FORMULA>
C21H30O11

> <MOLECULAR_WEIGHT>
458.46

> <EXACT_MASS>
458.178811786

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.45907454886959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,3S,5R,6S)-5,6-bis(acetyloxy)-1-[(2S,3S,4R)-3-(acetyloxy)-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl acetate

> <JCHEM_LOGP>
0.12059397266666637

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.142612330948774

> <JCHEM_POLAR_SURFACE_AREA>
140.73000000000002

> <JCHEM_REFRACTIVITY>
106.3256

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1E,3S,5R,6S)-5,6-bis(acetyloxy)-1-[(2S,3S,4R)-3-(acetyloxy)-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      15.710  14.515   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.223  14.224   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.727  12.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.239  12.478   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.743  11.023   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      21.255  10.732   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      18.735   9.859   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      17.223  10.150   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.214   8.985   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.718   7.530   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.710   6.366   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.198   6.657   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.190   5.493   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.694   4.038   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.686   2.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.174   3.165   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.190   1.419   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.678   5.784   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.174   7.239   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.157   4.911   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.149   3.747   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.653   6.366   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.214   4.911   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.727   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.735   5.784   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.231   3.165   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.718  11.605   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.206  11.896   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.198  10.732   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.702   9.277   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.686  11.023   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   11   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    8    3   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₁₁

Average Mass

458.4600 Da

Monoisotopic Mass

458.17881 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H]1CC(=O)O[C@@H](\C=C\[C@H](C[C@@H](OC(C)=O)[C@H](C)OC(C)=O)OC(C)=O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C21H30O11/c1-11(28-12(2)22)18(30-14(4)24)9-16(29-13(3)23)7-8-17-21(31-15(5)25)19(27-6)10-20(26)32-17/h7-8,11,16-19,21H,9-10H2,1-6H3/b8-7+/t11-,16+,17-,18+,19+,21+/m0/s1

InChI Key

YNTIAHRXSYOOOL-OHFKBAQNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Delta_valerolactone
Delta valerolactone
Oxane
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00036194

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

101267306

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Boalino DM, Connolly JD, McLean S, Reynolds WF, Tinto WF: Alpha-pyrones and a 2(5H)-furanone from Hyptis pectinata. Phytochemistry. 2003 Dec;64(7):1303-7. doi: 10.1016/j.phytochem.2003.08.017. [PubMed:14599529 ]
LOTUS database [Link]

Showing NP-Card for (1e,3s,5r,6s)-5,6-bis(acetyloxy)-1-[(2s,3s,4r)-3-(acetyloxy)-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl acetate (NP0240846)

MOL for NP0240846 ((1e,3s,5r,6s)-5,6-bis(acetyloxy)-1-[(2s,3s,4r)-3-(acetyloxy)-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl acetate)

3D MOL for NP0240846 ((1e,3s,5r,6s)-5,6-bis(acetyloxy)-1-[(2s,3s,4r)-3-(acetyloxy)-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl acetate)

3D SDF for NP0240846 ((1e,3s,5r,6s)-5,6-bis(acetyloxy)-1-[(2s,3s,4r)-3-(acetyloxy)-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl acetate)

3D-SDF for NP0240846 ((1e,3s,5r,6s)-5,6-bis(acetyloxy)-1-[(2s,3s,4r)-3-(acetyloxy)-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl acetate)

PDB for NP0240846 ((1e,3s,5r,6s)-5,6-bis(acetyloxy)-1-[(2s,3s,4r)-3-(acetyloxy)-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl acetate)

3D PDB for NP0240846 ((1e,3s,5r,6s)-5,6-bis(acetyloxy)-1-[(2s,3s,4r)-3-(acetyloxy)-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl acetate)

SMILES for NP0240846 ((1e,3s,5r,6s)-5,6-bis(acetyloxy)-1-[(2s,3s,4r)-3-(acetyloxy)-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl acetate)

INCHI for NP0240846 ((1e,3s,5r,6s)-5,6-bis(acetyloxy)-1-[(2s,3s,4r)-3-(acetyloxy)-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl acetate)

Structure for NP0240846 ((1e,3s,5r,6s)-5,6-bis(acetyloxy)-1-[(2s,3s,4r)-3-(acetyloxy)-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl acetate)

3D Structure for NP0240846 ((1e,3s,5r,6s)-5,6-bis(acetyloxy)-1-[(2s,3s,4r)-3-(acetyloxy)-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl acetate)