NP-MRD: Showing NP-Card for (2s,3e)-2-hydroxy-2-[(1r,2s)-1-hydroxy-2-methylbutyl]-9-[(6r)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid (NP0290940)

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Record Information

Version

1.0

Created at

2022-09-09 21:50:53 UTC

Updated at

2022-09-09 21:50:53 UTC

NP-MRD ID

NP0290940

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3e)-2-hydroxy-2-[(1r,2s)-1-hydroxy-2-methylbutyl]-9-[(6r)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid

Description

(2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (2s,3e)-2-hydroxy-2-[(1r,2s)-1-hydroxy-2-methylbutyl]-9-[(6r)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid is found in Alternaria solani. Based on a literature review very few articles have been published on (2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092223502D          

 29 29  0  0  1  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

     RDKit          3D

 59 59  0  0  0  0  0  0  0  0999 V2000
    0.5300   -2.4505    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -1.1885    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -0.1618    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   -0.8313    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -0.4755   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312   -1.1446   -0.1575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5661   -2.1606   -1.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223   -1.7552    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -3.0006    1.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -1.0287    2.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740   -0.2175   -0.7367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2966    0.2764   -1.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278    0.8655    0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1697    1.8995    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3546    1.6063   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9106    2.7157    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -0.7847    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631   -1.9759    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111   -1.6102    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -1.5193    1.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687   -1.3757   -0.4978 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7782   -1.0464   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5302   -1.9598    0.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1871    0.3688   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0922    1.2749    0.4257 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5265    2.7092    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    1.0462   -0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285   -0.1336   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -0.1687   -2.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243   -2.7437    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -3.2152    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    0.4073    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.5625    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -1.6128    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    0.2993   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   -2.2163   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -0.6584    2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6544   -0.8497   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491   -0.4128   -2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6742    0.4738    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264    1.4883    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    2.1982   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276    2.8243    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8988    2.0922   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1395    0.9087   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5974    2.5539    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0265    2.7412    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5220    3.7166    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    0.0157    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -0.3201    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -2.7244    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -2.4023   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926   -2.2544   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245    0.4547    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    0.6887   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8737    1.0874    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349    3.0167    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    2.7440   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403    3.3625    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 13  1  0
 13 14  1  0
 13 11  1  0
 11 12  1  0
 11  6  1  0
  6  7  1  6
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
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 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
  6  8  1  0
  8 10  1  0
  8  9  2  0
 28 21  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 15 44  1  0
 15 45  1  0
 13 40  1  1
 14 41  1  0
 14 42  1  0
 14 43  1  0
 11 38  1  6
 12 39  1  0
  7 36  1  0
  5 35  1  0
  4 34  1  0
  3 32  1  0
  3 33  1  0
  1 30  1  0
  1 31  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  1  6
 24 54  1  0
 24 55  1  0
 25 56  1  1
 26 57  1  0
 26 58  1  0
 26 59  1  0
 10 37  1  0
M  END


  Mrv1652309092223502D          

 29 29  0  0  1  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0290940

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H](O)[C@@](O)(\C=C\CC(=C)CCC(=O)C1C(=O)C[C@@H](C)OC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O8/c1-5-13(3)18(24)21(28,20(26)27)10-6-7-12(2)8-9-15(22)17-16(23)11-14(4)29-19(17)25/h6,10,13-14,17-18,24,28H,2,5,7-9,11H2,1,3-4H3,(H,26,27)/b10-6+/t13-,14+,17?,18+,21-/m0/s1

> <INCHI_KEY>
OFVHHCDOMZQVQV-ZICDYRIUSA-N

> <FORMULA>
C21H30O8

> <MOLECULAR_WEIGHT>
410.463

> <EXACT_MASS>
410.194067926

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.014970908517455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3E)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid

> <JCHEM_LOGP>
2.6081175643333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.293330543227006

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.68104157307983

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4614347631116136

> <JCHEM_POLAR_SURFACE_AREA>
138.20000000000002

> <JCHEM_REFRACTIVITY>
104.66149999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3E)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.770  -9.034   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.770  -6.366   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.310  -6.366   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000  -5.033   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17    2   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   21   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-Hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoate	Generator

Chemical Formula

C₂₁H₃₀O₈

Average Mass

410.4630 Da

Monoisotopic Mass

410.19407 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H](O)[C@@](O)(\C=C\CC(=C)CCC(=O)C1C(=O)C[C@@H](C)OC1=O)C(O)=O

InChI Identifier

InChI=1S/C21H30O8/c1-5-13(3)18(24)21(28,20(26)27)10-6-7-12(2)8-9-15(22)17-16(23)11-14(4)29-19(17)25/h6,10,13-14,17-18,24,28H,2,5,7-9,11H2,1,3-4H3,(H,26,27)/b10-6+/t13-,14+,17?,18+,21-/m0/s1

InChI Key

OFVHHCDOMZQVQV-ZICDYRIUSA-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
Alternaria solani	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Beta-hydroxy acid
Branched fatty acid
Delta valerolactone
1,3-diketone
Delta_valerolactone
Heterocyclic fatty acid
Methyl-branched fatty acid
Alpha-hydroxy acid
Unsaturated fatty acid
1,3-dicarbonyl compound
Oxane
Dicarboxylic acid or derivatives
Monosaccharide
Fatty acid
Hydroxy acid
Fatty acyl
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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

Not Available

Chemspider ID

71044102

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101297698

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3e)-2-hydroxy-2-[(1r,2s)-1-hydroxy-2-methylbutyl]-9-[(6r)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid (NP0290940)

MOL for NP0290940 ((2s,3e)-2-hydroxy-2-[(1r,2s)-1-hydroxy-2-methylbutyl]-9-[(6r)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid)

3D MOL for NP0290940 ((2s,3e)-2-hydroxy-2-[(1r,2s)-1-hydroxy-2-methylbutyl]-9-[(6r)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid)

3D SDF for NP0290940 ((2s,3e)-2-hydroxy-2-[(1r,2s)-1-hydroxy-2-methylbutyl]-9-[(6r)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid)

3D-SDF for NP0290940 ((2s,3e)-2-hydroxy-2-[(1r,2s)-1-hydroxy-2-methylbutyl]-9-[(6r)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid)

PDB for NP0290940 ((2s,3e)-2-hydroxy-2-[(1r,2s)-1-hydroxy-2-methylbutyl]-9-[(6r)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid)

3D PDB for NP0290940 ((2s,3e)-2-hydroxy-2-[(1r,2s)-1-hydroxy-2-methylbutyl]-9-[(6r)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid)

SMILES for NP0290940 ((2s,3e)-2-hydroxy-2-[(1r,2s)-1-hydroxy-2-methylbutyl]-9-[(6r)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid)

INCHI for NP0290940 ((2s,3e)-2-hydroxy-2-[(1r,2s)-1-hydroxy-2-methylbutyl]-9-[(6r)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid)

Structure for NP0290940 ((2s,3e)-2-hydroxy-2-[(1r,2s)-1-hydroxy-2-methylbutyl]-9-[(6r)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid)

3D Structure for NP0290940 ((2s,3e)-2-hydroxy-2-[(1r,2s)-1-hydroxy-2-methylbutyl]-9-[(6r)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid)