NP-MRD: Showing NP-Card for Volemitol (NP0022463)

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Record Information

Version

2.0

Created at

2021-01-06 07:38:28 UTC

Updated at

2021-07-15 17:39:07 UTC

NP-MRD ID

NP0022463

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Volemitol

Provided By

NPAtlas

Description

Volemitol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Volemitol is found in Coriaria japonica, Dermatocarpon miniatum, Dermatocarpon minitum, Parmotrema cetratum, Persea americana , Persea dymifolia, Primula veris, Scurrula fusca and Trypanosoma brucei. Volemitol was first documented in 1972 (PMID: 5064267). Based on a literature review very few articles have been published on Volemitol (PMID: 7764148) (PMID: 9880360) (PMID: 33648254) (PMID: 30621908).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105353D          

 30 29  0  0  0  0            999 V2000
    2.9311    2.3412   -0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    1.5801    0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1912    0.1773   -0.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4300   -0.0989    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.9200    0.1630 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8529   -1.2775    1.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -1.1911   -0.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0820   -2.6256   -1.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189   -0.8495   -0.5232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9328   -1.1863   -1.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.5295   -0.1827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0344    0.9645    1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    0.7427   -0.0542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3272    2.0848    0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    1.9851   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    1.8557   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    1.9312    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    0.0925   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -1.0801    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935   -1.8541   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -0.6672    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -0.8058   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -2.9920   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -1.5840    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -1.9687   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    1.2519   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    0.4428    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914    0.1939    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    0.3354   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    2.5921    0.3935 H   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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  6  0  0  0
  4 19  1  0  0  0  0
  5 20  1  6  0  0  0
  6 21  1  0  0  0  0
  7 22  1  6  0  0  0
  8 23  1  0  0  0  0
  9 24  1  1  0  0  0
 10 25  1  0  0  0  0
 11 26  1  6  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.9311    2.3412   -0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    1.5801    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    0.1773   -0.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4300   -0.0989    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.9200    0.1630 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8529   -1.2775    1.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -1.1911   -0.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0820   -2.6256   -1.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189   -0.8495   -0.5232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9328   -1.1863   -1.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.5295   -0.1827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0344    0.9645    1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    0.7427   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    2.0848    0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    1.9851   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    1.8557   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    1.9312    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    0.0925   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -1.0801    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935   -1.8541   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -0.6672    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -0.8058   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -2.9920   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -1.5840    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -1.9687   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    1.2519   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    0.4428    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914    0.1939    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    0.3354   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    2.5921    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  6
  4 19  1  0
  5 20  1  6
  6 21  1  0
  7 22  1  6
  8 23  1  0
  9 24  1  1
 10 25  1  0
 11 26  1  6
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
M  END


  Mrv1652306242105353D          

 30 29  0  0  0  0            999 V2000
    2.9311    2.3412   -0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    1.5801    0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1912    0.1773   -0.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4300   -0.0989    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.9200    0.1630 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8529   -1.2775    1.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -1.1911   -0.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0820   -2.6256   -1.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189   -0.8495   -0.5232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9328   -1.1863   -1.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.5295   -0.1827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0344    0.9645    1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    0.7427   -0.0542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3272    2.0848    0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    1.9851   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    1.8557   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    1.9312    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    0.0925   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -1.0801    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935   -1.8541   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -0.6672    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -0.8058   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -2.9920   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -1.5840    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -1.9687   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    1.2519   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    0.4428    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914    0.1939    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    0.3354   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    2.5921    0.3935 H   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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  6  0  0  0
  4 19  1  0  0  0  0
  5 20  1  6  0  0  0
  6 21  1  0  0  0  0
  7 22  1  6  0  0  0
  8 23  1  0  0  0  0
  9 24  1  1  0  0  0
 10 25  1  0  0  0  0
 11 26  1  6  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022463

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
OXQKEKGBFMQTML-KVTDHHQDSA-N

> <FORMULA>
C7H16O7

> <MOLECULAR_WEIGHT>
212.198

> <EXACT_MASS>
212.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.29174661321627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,6R)-heptane-1,2,3,4,5,6,7-heptol

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-4.360353790666667

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.13402824100833

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.460608929313874

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974211733461736

> <JCHEM_POLAR_SURFACE_AREA>
141.61

> <JCHEM_REFRACTIVITY>
44.366099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,6R)-heptane-1,2,3,4,5,6,7-heptol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.9311    2.3412   -0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    1.5801    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    0.1773   -0.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4300   -0.0989    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.9200    0.1630 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8529   -1.2775    1.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -1.1911   -0.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0820   -2.6256   -1.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189   -0.8495   -0.5232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9328   -1.1863   -1.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.5295   -0.1827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0344    0.9645    1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    0.7427   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    2.0848    0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    1.9851   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    1.8557   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    1.9312    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    0.0925   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -1.0801    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935   -1.8541   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -0.6672    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -0.8058   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -2.9920   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -1.5840    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -1.9687   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    1.2519   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    0.4428    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914    0.1939    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    0.3354   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    2.5921    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  6
  4 19  1  0
  5 20  1  6
  6 21  1  0
  7 22  1  6
  8 23  1  0
  9 24  1  1
 10 25  1  0
 11 26  1  6
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0       2.931   2.341  -0.376  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.851   1.580   0.156  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.191   0.177  -0.061  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.430  -0.099   0.603  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.241  -0.920   0.163  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.853  -1.278   1.410  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.210  -1.191  -0.883  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.082  -2.626  -1.078  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.219  -0.850  -0.523  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.933  -1.186  -1.717  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.557   0.530  -0.183  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.034   0.965   1.031  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.077   0.743  -0.054  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.327   2.085   0.165  0.00  0.00           O+0
HETATM   15  H   UNK     0       3.210   1.985  -1.245  0.00  0.00           H+0
HETATM   16  H   UNK     0       0.998   1.856  -0.521  0.00  0.00           H+0
HETATM   17  H   UNK     0       1.731   1.931   1.177  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.510   0.093  -1.156  0.00  0.00           H+0
HETATM   19  H   UNK     0       3.591  -1.080   0.610  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.994  -1.854  -0.055  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.081  -0.667   2.141  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.456  -0.806  -1.874  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.078  -2.992  -0.145  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.573  -1.584   0.232  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.494  -1.969  -1.604  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.267   1.252  -0.992  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.444   0.443   1.763  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.391   0.194   0.856  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.603   0.335  -0.947  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.517   2.592   0.394  0.00  0.00           H+0
CONECT    1    2   15                                                       
CONECT    2    1    3   16   17                                             
CONECT    3    2    4    5   18                                             
CONECT    4    3   19                                                       
CONECT    5    3    6    7   20                                             
CONECT    6    5   21                                                       
CONECT    7    5    8    9   22                                             
CONECT    8    7   23                                                       
CONECT    9    7   10   11   24                                             
CONECT   10    9   25                                                       
CONECT   11    9   12   13   26                                             
CONECT   12   11   27                                                       
CONECT   13   11   14   28   29                                             
CONECT   14   13   30                                                       
CONECT   15    1                                                            
CONECT   16    2                                                            
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    5                                                            
CONECT   21    6                                                            
CONECT   22    7                                                            
CONECT   23    8                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

RDKit          3D

30 29  0  0  0  0  0  0  0  0999 V2000
    2.9311    2.3412   -0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    1.5801    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    0.1773   -0.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4300   -0.0989    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.9200    0.1630 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8529   -1.2775    1.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -1.1911   -0.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0820   -2.6256   -1.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189   -0.8495   -0.5232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9328   -1.1863   -1.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.5295   -0.1827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0344    0.9645    1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    0.7427   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    2.0848    0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    1.9851   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    1.8557   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    1.9312    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    0.0925   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -1.0801    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935   -1.8541   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -0.6672    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -0.8058   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -2.9920   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -1.5840    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -1.9687   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    1.2519   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    0.4428    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914    0.1939    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    0.3354   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    2.5921    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  6
  4 19  1  0
  5 20  1  6
  6 21  1  0
  7 22  1  6
  8 23  1  0
  9 24  1  1
 10 25  1  0
 11 26  1  6
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
D-Glycero-D-manno-heptitol	ChEBI

Chemical Formula

C₇H₁₆O₇

Average Mass

212.1980 Da

Monoisotopic Mass

212.08960 Da

IUPAC Name

(2R,3R,4R,6R)-heptane-1,2,3,4,5,6,7-heptol

Traditional Name

(2R,3R,4R,6R)-heptane-1,2,3,4,5,6,7-heptol

CAS Registry Number

Not Available

SMILES

OC[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO

InChI Identifier

InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6-/m1/s1

InChI Key

OXQKEKGBFMQTML-KVTDHHQDSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Coriaria japonica	LOTUS Database	35616633
Dermatocarpon miniatum	LOTUS Database	35616633
Dermatocarpon minitum	-	KNApSAcK
Parmotrema cetratum	NPAtlas	7764148
Persea americana	Plant	KNApSAcK
Persea dymifolia	Plant	KNApSAcK
Primula elatior	KNApSAcK Database	22123792
Primula veris	LOTUS Database	35616633
Scurrula fusca	Plant	KNApSAcK
Trypanosoma brucei	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Lactarius volemus	KNApSAcK Database	22123792
Pelvetia canaliculata	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

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	-2.7	ALOGPS
logP	-4.4	ChemAxon
logS	0.13	ALOGPS
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	141.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	44.37 m³·mol⁻¹	ChemAxon
Polarizability	19.29 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001474

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00001175

Chemspider ID

390172

KEGG Compound ID

C08260

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Volemitol

METLIN ID

Not Available

PubChem Compound

441439

PDB ID

Not Available

ChEBI ID

10017

Good Scents ID

Not Available

References

General References

da Silva Mde L, Gorin PA, Iacomini M: Unusual carbohydrates from the lichen, Parmotrema cetratum. Phytochemistry. 1993 Oct;34(3):715-7. doi: 10.1016/0031-9422(93)85345-r. [PubMed:7764148 ]
Onishi H, Perry MB: The production of D-glycero-D-manno-heptitol by Torulopsis versatilis. Can J Microbiol. 1972 Jun;18(6):925-7. doi: 10.1139/m72-141. [PubMed:5064267 ]
Hafliger B, Kindhauser E, Keller F: Metabolism of D-glycero-D-manno-heptitol, volemitol, in polyanthus. Discovery Of a novel ketose reductase1 Plant Physiol. 1999 Jan;119(1):191-8. doi: 10.1104/pp.119.1.191. [PubMed:9880360 ]
Ramos-Aguilar AL, Ornelas-Paz J, Tapia-Vargas LM, Gardea-Bejar AA, Yahia EM, Ornelas-Paz JJ, Ruiz-Cruz S, Rios-Velasco C, Escalante-Minakata P: Effect of cultivar on the content of selected phytochemicals in avocado peels. Food Res Int. 2021 Feb;140:110024. doi: 10.1016/j.foodres.2020.110024. Epub 2020 Dec 17. [PubMed:33648254 ]
Costa PPKG, Mendes TD, Salum TFC, Pacheco TF, Braga SC, de Almeida JRM, Goncalves SB, Damaso MCT, Rodrigues CM: Development and validation of HILIC-UHPLC-ELSD methods for determination of sugar alcohols stereoisomers and its application for bioconversion processes of crude glycerin. J Chromatogr A. 2019 Mar 29;1589:56-64. doi: 10.1016/j.chroma.2018.12.044. Epub 2018 Dec 28. [PubMed:30621908 ]

Showing NP-Card for Volemitol (NP0022463)

MOL for NP0022463 (Volemitol)

3D MOL for NP0022463 (Volemitol)

3D SDF for NP0022463 (Volemitol)

3D-SDF for NP0022463 (Volemitol)

PDB for NP0022463 (Volemitol)

3D PDB for NP0022463 (Volemitol)

SMILES for NP0022463 (Volemitol)

INCHI for NP0022463 (Volemitol)

Structure for NP0022463 (Volemitol)

3D Structure for NP0022463 (Volemitol)