NP-MRD: Showing NP-Card for (2r)-2-[(2r,6s)-6-[(2e,4s,7s,8r,9r,10s)-4,9-dihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2z)-5-methyl-3-oxofuran-2-ylidene]undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2h-pyran-2-yl]propanoic acid (NP0219116)

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Record Information

Version

2.0

Created at

2022-09-05 20:00:50 UTC

Updated at

2022-09-05 20:00:50 UTC

NP-MRD ID

NP0219116

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-[(2r,6s)-6-[(2e,4s,7s,8r,9r,10s)-4,9-dihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2z)-5-methyl-3-oxofuran-2-ylidene]undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2h-pyran-2-yl]propanoic acid

Description

(2R)-2-[(2R,6S)-6-[(2E,4S,7S,8R,9R,10S)-4,9-dihydroxy-7-methoxy-4,8-dimethyl-10-{[(2Z)-5-methyl-3-oxo-2,3-dihydrofuran-2-ylidene]methyl}undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2H-pyran-2-yl]propanoic acid 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. (2r)-2-[(2r,6s)-6-[(2e,4s,7s,8r,9r,10s)-4,9-dihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2z)-5-methyl-3-oxofuran-2-ylidene]undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2h-pyran-2-yl]propanoic acid is found in Sorangium cellulosum. Based on a literature review very few articles have been published on (2R)-2-[(2R,6S)-6-[(2E,4S,7S,8R,9R,10S)-4,9-dihydroxy-7-methoxy-4,8-dimethyl-10-{[(2Z)-5-methyl-3-oxo-2,3-dihydrofuran-2-ylidene]methyl}undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2H-pyran-2-yl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052222002D          

 38 39  0  0  1  0            999 V2000
   -8.9349   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5224   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599    0.1401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0474    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099    1.5691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5243    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    2.9980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    2.9980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9224    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3349    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6849    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    3.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    3.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    1.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474   -0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599   -1.2888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0474   -2.0033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2224   -2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474   -3.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849   -2.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849   -1.2888    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 32 38  1  0  0  0  0
  3 38  1  0  0  0  0
M  END


  Mrv1652309052222002D          

 38 39  0  0  1  0            999 V2000
   -8.9349   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5224   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599    0.1401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0474    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099    1.5691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5243    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    2.9980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    2.9980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9224    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3349    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6849    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    3.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    3.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    1.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474   -0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599   -1.2888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0474   -2.0033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2224   -2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474   -3.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849   -2.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849   -1.2888    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 32 38  1  0  0  0  0
  3 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C[C@H](O[C@H](C1)[C@@H](C)C(O)=O)C(\C)=C\[C@@](C)(O)CC[C@H](OC)[C@H](C)[C@H](O)[C@@H](C)\C=C1/OC(C)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O8/c1-9-22-14-25(38-26(15-22)21(6)29(33)34)18(3)16-30(7,35)11-10-24(36-8)20(5)28(32)17(2)12-27-23(31)13-19(4)37-27/h12-14,16-17,20-21,24-26,28,32,35H,9-11,15H2,1-8H3,(H,33,34)/b18-16+,27-12-/t17-,20-,21+,24-,25-,26+,28+,30-/m0/s1

> <INCHI_KEY>
HGZZJECQIVGACE-WDUJENPPSA-N

> <FORMULA>
C30H46O8

> <MOLECULAR_WEIGHT>
534.69

> <EXACT_MASS>
534.319268441

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.32549062674125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R,6S)-6-[(2E,4S,7S,8R,9R,10S)-4,9-dihydroxy-7-methoxy-4,8-dimethyl-10-{[(2Z)-5-methyl-3-oxo-2,3-dihydrofuran-2-ylidene]methyl}undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2H-pyran-2-yl]propanoic acid

> <JCHEM_LOGP>
3.7155440973333342

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.31228842369444

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.599803693558296

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9459580492410202

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
150.52610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,6S)-6-[(2E,4S,7S,8R,9R,10S)-4,9-dihydroxy-7-methoxy-4,8-dimethyl-10-{[(2Z)-5-methyl-3-oxofuran-2-ylidene]methyl}undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2H-pyran-2-yl]propanoic acid

> <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     -16.678  -2.406   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.908  -1.072   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.368  -1.072   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.598   0.262   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.058   0.262   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.288   1.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.058   2.929   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.748   1.595   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.978   2.929   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.312   3.699   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.645   2.159   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.208   4.263   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   4.263   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.898   5.596   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.898   8.264   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.358   5.596   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.588   4.263   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.588   6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.358   8.264   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.048   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.278   8.264   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.278   5.596   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.262   5.596   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.167   6.842   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.631   6.366   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.877   7.272   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.631   4.826   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.167   4.350   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.691   2.886   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -11.288  -1.072   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -12.058  -2.406   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.288  -3.739   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.748  -3.739   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.058  -5.073   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -11.288  -6.407   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -13.598  -5.073   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -13.598  -2.406   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29                                                            
CONECT   31    5   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32    3                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-[(2R,6S)-6-[(2E,4S,7S,8R,9R,10S)-4,9-Dihydroxy-7-methoxy-4,8-dimethyl-10-{[(2Z)-5-methyl-3-oxo-2,3-dihydrofuran-2-ylidene]methyl}undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2H-pyran-2-yl]propanoate	Generator

Chemical Formula

C₃₀H₄₆O₈

Average Mass

534.6900 Da

Monoisotopic Mass

534.31927 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC1=C[C@H](O[C@H](C1)[C@@H](C)C(O)=O)C(\C)=C\[C@@](C)(O)CC[C@H](OC)[C@H](C)[C@H](O)[C@@H](C)\C=C1/OC(C)=CC1=O

InChI Identifier

InChI=1S/C30H46O8/c1-9-22-14-25(38-26(15-22)21(6)29(33)34)18(3)16-30(7,35)11-10-24(36-8)20(5)28(32)17(2)12-27-23(31)13-19(4)37-27/h12-14,16-17,20-21,24-26,28,32,35H,9-11,15H2,1-8H3,(H,33,34)/b18-16+,27-12-/t17-,20-,21+,24-,25-,26+,28+,30-/m0/s1

InChI Key

HGZZJECQIVGACE-WDUJENPPSA-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
Sorangium cellulosum	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
3-furanone
Pyran
Dihydrofuran
Vinylogous ester
Tertiary alcohol
Ketone
Cyclic ketone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen 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

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

162984557

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-[(2r,6s)-6-[(2e,4s,7s,8r,9r,10s)-4,9-dihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2z)-5-methyl-3-oxofuran-2-ylidene]undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2h-pyran-2-yl]propanoic acid (NP0219116)

MOL for NP0219116 ((2r)-2-[(2r,6s)-6-[(2e,4s,7s,8r,9r,10s)-4,9-dihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2z)-5-methyl-3-oxofuran-2-ylidene]undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2h-pyran-2-yl]propanoic acid)

3D MOL for NP0219116 ((2r)-2-[(2r,6s)-6-[(2e,4s,7s,8r,9r,10s)-4,9-dihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2z)-5-methyl-3-oxofuran-2-ylidene]undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2h-pyran-2-yl]propanoic acid)

3D SDF for NP0219116 ((2r)-2-[(2r,6s)-6-[(2e,4s,7s,8r,9r,10s)-4,9-dihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2z)-5-methyl-3-oxofuran-2-ylidene]undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2h-pyran-2-yl]propanoic acid)

3D-SDF for NP0219116 ((2r)-2-[(2r,6s)-6-[(2e,4s,7s,8r,9r,10s)-4,9-dihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2z)-5-methyl-3-oxofuran-2-ylidene]undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2h-pyran-2-yl]propanoic acid)

PDB for NP0219116 ((2r)-2-[(2r,6s)-6-[(2e,4s,7s,8r,9r,10s)-4,9-dihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2z)-5-methyl-3-oxofuran-2-ylidene]undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2h-pyran-2-yl]propanoic acid)

3D PDB for NP0219116 ((2r)-2-[(2r,6s)-6-[(2e,4s,7s,8r,9r,10s)-4,9-dihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2z)-5-methyl-3-oxofuran-2-ylidene]undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2h-pyran-2-yl]propanoic acid)

SMILES for NP0219116 ((2r)-2-[(2r,6s)-6-[(2e,4s,7s,8r,9r,10s)-4,9-dihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2z)-5-methyl-3-oxofuran-2-ylidene]undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2h-pyran-2-yl]propanoic acid)

INCHI for NP0219116 ((2r)-2-[(2r,6s)-6-[(2e,4s,7s,8r,9r,10s)-4,9-dihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2z)-5-methyl-3-oxofuran-2-ylidene]undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2h-pyran-2-yl]propanoic acid)

Structure for NP0219116 ((2r)-2-[(2r,6s)-6-[(2e,4s,7s,8r,9r,10s)-4,9-dihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2z)-5-methyl-3-oxofuran-2-ylidene]undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2h-pyran-2-yl]propanoic acid)

3D Structure for NP0219116 ((2r)-2-[(2r,6s)-6-[(2e,4s,7s,8r,9r,10s)-4,9-dihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2z)-5-methyl-3-oxofuran-2-ylidene]undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2h-pyran-2-yl]propanoic acid)