NP-MRD: Showing NP-Card for (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] (NP0049735)

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Record Information

Version

2.0

Created at

2022-03-17 21:17:15 UTC

Updated at

2022-03-17 21:17:15 UTC

NP-MRD ID

NP0049735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside]

Description

(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] has been detected, but not quantified in, fruits and loquats. This could make (S)-nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241210262D          

 47 49  0  0  0  0            999 V2000
   -4.3090   -4.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816   -4.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -4.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -4.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -4.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280   -4.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417   -3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -2.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -2.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -2.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269   -2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149   -2.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -1.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359   -1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -1.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -0.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090   -1.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -0.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    0.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    0.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -1.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -0.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    1.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    2.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002    2.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    1.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253    2.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    4.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    4.1151    0.0000 C   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
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 15 17  1  0  0  0  0
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 17 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 33  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
M  END


  Mrv0541 02241210262D          

 47 49  0  0  0  0            999 V2000
   -4.3090   -4.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816   -4.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -4.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -4.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -4.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280   -4.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417   -3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -2.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -2.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -2.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269   -2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149   -2.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -1.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359   -1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -1.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -0.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090   -1.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -0.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    0.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    0.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -1.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -0.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    1.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    2.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002    2.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    1.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253    2.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    4.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    4.1151    0.0000 C   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
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 33  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(C)OC(OC3C(O)C(O)C(CO)OC3OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H56O14/c1-8-33(7,14-10-13-17(4)12-9-11-16(2)3)47-32-29(24(38)22(36)20(15-34)44-32)46-31-27(41)25(39)28(19(6)43-31)45-30-26(40)23(37)21(35)18(5)42-30/h8,11,13,18-32,34-41H,1,9-10,12,14-15H2,2-7H3/b17-13+

> <INCHI_KEY>
NLQYAUOYHNMEPR-GHRIWEEISA-N

> <FORMULA>
C33H56O14

> <MOLECULAR_WEIGHT>
676.7893

> <EXACT_MASS>
676.3670065

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
71.38740914766234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.0885197239999997

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.35973577990691

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.87852047028632

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810840775120084

> <JCHEM_POLAR_SURFACE_AREA>
217.21999999999997

> <JCHEM_REFRACTIVITY>
168.1617

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.043  -7.682   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.711  -6.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.379  -7.682   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.047  -6.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.714  -7.682   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.382  -6.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.050  -7.682   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.282  -6.914   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.614  -7.682   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.947  -6.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.279  -7.682   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.611  -6.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.711  -5.374   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.382  -5.374   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.177  -5.579   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.717  -5.579   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.574  -4.090   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.063  -3.705   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.474  -2.224   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.396  -1.128   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.907  -1.513   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.494  -2.997   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.954  -2.997   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.184  -1.662   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.829  -0.414   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.807   0.355   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.965  -1.839   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.043  -2.938   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.954  -0.332   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.184   1.007   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.362   1.007   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.142  -0.332   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.362  -1.662   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.127  -2.997   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.682  -0.332   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.127   2.342   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.954   2.342   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.461   3.677   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.691   5.007   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.461   6.347   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.007   6.347   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.787   5.007   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.007   3.677   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.772   2.342   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -7.327   5.007   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.772   7.682   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.691   7.682   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15   16                                             
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    2                                                            
CONECT   14    6                                                            
CONECT   15   10   17                                                       
CONECT   16   10                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   25                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   29   33                                                  
CONECT   25   21                                                            
CONECT   26   20                                                            
CONECT   27   19   28                                                       
CONECT   28   27                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   24   32   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31   38                                                       
CONECT   37   30                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   38   42   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
CONECT   46   41                                                            
CONECT   47   40                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₆O₁₄

Average Mass

676.7893 Da

Monoisotopic Mass

676.36701 Da

IUPAC Name

2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

Traditional Name

2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(C)OC(OC3C(O)C(O)C(CO)OC3OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H56O14/c1-8-33(7,14-10-13-17(4)12-9-11-16(2)3)47-32-29(24(38)22(36)20(15-34)44-32)46-31-27(41)25(39)28(19(6)43-31)45-30-26(40)23(37)21(35)18(5)42-30/h8,11,13,18-32,34-41H,1,9-10,12,14-15H2,2-7H3/b17-13+

InChI Key

NLQYAUOYHNMEPR-GHRIWEEISA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eriobotrya japonica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Sesquiterpenoid
Farsesane sesquiterpenoid
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Oxane
Fatty acyl
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Alcohol
Primary alcohol
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
logP	1.21	ALOGPS
logP	1.09	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	217.22 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	168.16 m³·mol⁻¹	ChemAxon
Polarizability	71.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0040845

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020670

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

14060453

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] (NP0049735)

MOL for NP0049735 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])

3D MOL for NP0049735 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])

3D SDF for NP0049735 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])

3D-SDF for NP0049735 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])

PDB for NP0049735 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])

3D PDB for NP0049735 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])

SMILES for NP0049735 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])

INCHI for NP0049735 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])

Structure for NP0049735 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])

3D Structure for NP0049735 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])