NP-MRD: Showing NP-Card for (1r,2s,5r,9s)-2-hydroxy-9-[(3z)-5-hydroxy-3-methylpent-3-en-1-yl]-1-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methyl-6,8-dioxabicyclo[3.2.2]nonan-7-one (NP0210697)

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Record Information

Version

2.0

Created at

2022-09-05 08:38:04 UTC

Updated at

2022-09-05 08:38:04 UTC

NP-MRD ID

NP0210697

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,5r,9s)-2-hydroxy-9-[(3z)-5-hydroxy-3-methylpent-3-en-1-yl]-1-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methyl-6,8-dioxabicyclo[3.2.2]nonan-7-one

Description

(1R,2S,5R,9S)-2-hydroxy-9-[(3Z)-5-hydroxy-3-methylpent-3-en-1-yl]-1-[(3Z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methyl-6,8-dioxabicyclo[3.2.2]Nonan-7-one belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. (1r,2s,5r,9s)-2-hydroxy-9-[(3z)-5-hydroxy-3-methylpent-3-en-1-yl]-1-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methyl-6,8-dioxabicyclo[3.2.2]nonan-7-one is found in Melampodium diffusum. Based on a literature review very few articles have been published on (1R,2S,5R,9S)-2-hydroxy-9-[(3Z)-5-hydroxy-3-methylpent-3-en-1-yl]-1-[(3Z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methyl-6,8-dioxabicyclo[3.2.2]Nonan-7-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052210382D          

 26 27  0  0  1  0            999 V2000
    0.0519   -3.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -0.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1412    0.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    1.1182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6021    1.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287   -0.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    1.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6026    2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1049   -0.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    1.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    0.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238   -2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -1.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  6  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
   -5.3696    2.9584    1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    2.0514    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860    1.0462    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247    0.0357    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    0.1249    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -0.8122   -0.0046 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2412   -0.5921    0.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.6708   -0.6505 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5435   -0.5472   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    0.7752    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    0.7648    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970   -0.3324    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1298    1.6626    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713    2.7783   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348    3.9643   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329   -1.9649   -1.3906 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9269   -2.2085   -2.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -3.1505   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -3.0940    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -2.2286    0.4005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2524   -2.8260   -0.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -1.7032   -2.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909   -0.7715   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -0.0299   -2.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0451    2.3562   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567    2.3167   -0.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299    3.0182    2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687    3.9362    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892    2.4579    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    0.9014    2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473   -0.9537    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240    0.1979   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -0.0351    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529    1.1835    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558    0.1895   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.3524    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -0.6371   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7250    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    1.5939   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -0.5277    2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889   -1.2317    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7312    0.0601    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842    1.5168    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389    2.7966   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    2.8847   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    4.1016   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.3156   -3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -2.5301   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -3.0681   -3.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -4.0352   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531   -3.3542   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -4.1241    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -2.7648    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -2.2078    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -3.7126   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484    1.6384   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913    3.3917   -0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6811    1.3540   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 25  1  0
 25 26  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  2  0
 20  6  1  0
 23  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  6
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  1
 21 55  1  0
M  END


  Mrv1652309052210382D          

 26 27  0  0  1  0            999 V2000
    0.0519   -3.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -0.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1412    0.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    1.1182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6021    1.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287   -0.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    1.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6026    2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1049   -0.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    1.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    0.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238   -2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -1.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  6  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210697

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CO)=C\CC[C@@]12O[C@@H](CC\C(C)=C/CO)[C@@](C)(CC[C@@H]1O)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c1-14(9-12-21)6-7-17-19(3)11-8-16(23)20(25-17,18(24)26-19)10-4-5-15(2)13-22/h5,9,16-17,21-23H,4,6-8,10-13H2,1-3H3/b14-9-,15-5-/t16-,17-,19+,20+/m0/s1

> <INCHI_KEY>
VJRMCVCBCDACOE-RUGOAUBTSA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.47

> <EXACT_MASS>
368.21988875

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.644061846933965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,5R,9S)-2-hydroxy-9-[(3Z)-5-hydroxy-3-methylpent-3-en-1-yl]-1-[(3Z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methyl-6,8-dioxabicyclo[3.2.2]nonan-7-one

> <JCHEM_LOGP>
1.6677990139999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.15948961217203

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.732403023188553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797042999956172

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
99.58709999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,9S)-2-hydroxy-9-[(3Z)-5-hydroxy-3-methylpent-3-en-1-yl]-1-[(3Z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methyl-6,8-dioxabicyclo[3.2.2]nonan-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.097  -6.418   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.440  -4.917   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.689  -3.869   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.347  -2.368   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.125  -1.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.468  -0.413   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.264   0.547   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.264   2.087   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.124   2.756   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.396   1.888   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.281   0.352   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.894  -0.316   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.554  -0.515   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.941   0.153   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.214  -0.714   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.468   3.048   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.125   4.549   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.969   2.705   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.637   1.317   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.969  -0.070   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.929  -1.274   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.756   1.894   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.756   0.741   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.284   0.552   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.911  -4.463   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.254  -2.962   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   20   23                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    8   17   18   22                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    6   21                                                  
CONECT   21   20                                                            
CONECT   22   16   23                                                       
CONECT   23   22    6   24                                                  
CONECT   24   23                                                            
CONECT   25    2   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₆

Average Mass

368.4700 Da

Monoisotopic Mass

368.21989 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C(CO)=C\CC[C@@]12O[C@@H](CC\C(C)=C/CO)[C@@](C)(CC[C@@H]1O)OC2=O

InChI Identifier

InChI=1S/C20H32O6/c1-14(9-12-21)6-7-17-19(3)11-8-16(23)20(25-17,18(24)26-19)10-4-5-15(2)13-22/h5,9,16-17,21-23H,4,6-8,10-13H2,1-3H3/b14-9-,15-5-/t16-,17-,19+,20+/m0/s1

InChI Key

VJRMCVCBCDACOE-RUGOAUBTSA-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
Melampodium diffusum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Caprolactone
Oxepane
Para-dioxane
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

162844806

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,5r,9s)-2-hydroxy-9-[(3z)-5-hydroxy-3-methylpent-3-en-1-yl]-1-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methyl-6,8-dioxabicyclo[3.2.2]nonan-7-one (NP0210697)

MOL for NP0210697 ((1r,2s,5r,9s)-2-hydroxy-9-[(3z)-5-hydroxy-3-methylpent-3-en-1-yl]-1-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methyl-6,8-dioxabicyclo[3.2.2]nonan-7-one)

3D MOL for NP0210697 ((1r,2s,5r,9s)-2-hydroxy-9-[(3z)-5-hydroxy-3-methylpent-3-en-1-yl]-1-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methyl-6,8-dioxabicyclo[3.2.2]nonan-7-one)

3D SDF for NP0210697 ((1r,2s,5r,9s)-2-hydroxy-9-[(3z)-5-hydroxy-3-methylpent-3-en-1-yl]-1-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methyl-6,8-dioxabicyclo[3.2.2]nonan-7-one)

3D-SDF for NP0210697 ((1r,2s,5r,9s)-2-hydroxy-9-[(3z)-5-hydroxy-3-methylpent-3-en-1-yl]-1-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methyl-6,8-dioxabicyclo[3.2.2]nonan-7-one)

PDB for NP0210697 ((1r,2s,5r,9s)-2-hydroxy-9-[(3z)-5-hydroxy-3-methylpent-3-en-1-yl]-1-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methyl-6,8-dioxabicyclo[3.2.2]nonan-7-one)

3D PDB for NP0210697 ((1r,2s,5r,9s)-2-hydroxy-9-[(3z)-5-hydroxy-3-methylpent-3-en-1-yl]-1-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methyl-6,8-dioxabicyclo[3.2.2]nonan-7-one)

SMILES for NP0210697 ((1r,2s,5r,9s)-2-hydroxy-9-[(3z)-5-hydroxy-3-methylpent-3-en-1-yl]-1-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methyl-6,8-dioxabicyclo[3.2.2]nonan-7-one)

INCHI for NP0210697 ((1r,2s,5r,9s)-2-hydroxy-9-[(3z)-5-hydroxy-3-methylpent-3-en-1-yl]-1-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methyl-6,8-dioxabicyclo[3.2.2]nonan-7-one)

Structure for NP0210697 ((1r,2s,5r,9s)-2-hydroxy-9-[(3z)-5-hydroxy-3-methylpent-3-en-1-yl]-1-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methyl-6,8-dioxabicyclo[3.2.2]nonan-7-one)

3D Structure for NP0210697 ((1r,2s,5r,9s)-2-hydroxy-9-[(3z)-5-hydroxy-3-methylpent-3-en-1-yl]-1-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methyl-6,8-dioxabicyclo[3.2.2]nonan-7-one)