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Showing metabocard for Tuliposide A (HMDB0303140)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 23:36:23 UTC
Update Date2021-09-23 23:36:23 UTC
HMDB IDHMDB0303140
Secondary Accession NumbersNone
Metabolite Identification
Common NameTuliposide A
DescriptionTuliposide a is a member of the class of compounds known as hexoses. Hexoses are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Tuliposide a is soluble (in water) and a very weakly acidic compound (based on its pKa). Tuliposide a can be found in garden onion, which makes tuliposide a a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303140 (Tuliposide A)


  Mrv1533007131513492D          

 24 24  0  0  1  0            999 V2000
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
  9 16  1  6  0  0  0
 17 10  2  0  0  0  0
 18  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19 10  1  0  0  0  0
 11 19  1  1  0  0  0
  6 20  1  6  0  0  0
  7 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  1  0  0  0
 11 24  1  6  0  0  0
M  END
Download

3D MOL for HMDB0303140 (Tuliposide A)

HMDB0303140
     RDKit          3D
Tuliposide A
 37 37  0  0  0  0  0  0  0  0999 V2000
    3.8801    1.2138   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    0.2996   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294   -1.0322   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -1.2190   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302   -0.3430    0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    0.5795   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    1.7153   -0.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -0.3689   -0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    0.0059   -0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1880   -0.0561    1.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784    0.6600    1.1356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8673    1.0459    2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -0.0268    3.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -0.2041    0.3918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6404    0.3824    0.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -0.2750   -1.0450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7509   -0.9226   -1.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -0.8527   -1.0823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9657   -0.6101   -2.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306    1.0234   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208    2.1840   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -1.7813   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211   -1.1906    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387   -2.2646    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556   -1.0540   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   -0.7850    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    1.0588   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    1.5723    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087    1.6166    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.7503    2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -0.8153    3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -1.2418    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943   -0.3213    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914    0.7850   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811   -1.8878   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -1.9011   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -1.3408   -2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  9  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  9 27  1  6
 11 28  1  6
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  1
 15 33  1  0
 16 34  1  6
 17 35  1  0
 18 36  1  1
 19 37  1  0
M  END
Download

3D SDF for HMDB0303140 (Tuliposide A)


  Mrv1533007131513492D          

 24 24  0  0  1  0            999 V2000
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
  9 16  1  6  0  0  0
 17 10  2  0  0  0  0
 18  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19 10  1  0  0  0  0
 11 19  1  1  0  0  0
  6 20  1  6  0  0  0
  7 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  1  0  0  0
 11 24  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303140

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC(=O)C(=C)CCO)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1

> <INCHI_KEY>
SQRUWMQAWMLKPR-DZEUPHNYSA-N

> <FORMULA>
C11H18O8

> <MOLECULAR_WEIGHT>
278.257

> <EXACT_MASS>
278.10016754

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.013677585778794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxy-2-methylidenebutanoate

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-2.098346929666667

> <ALOGPS_LOGS>
-0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.193687275431916

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195639264965266

> <JCHEM_PKA_STRONGEST_BASIC>
-2.400838974573687

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
60.6094

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tuliposide A

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303140 (Tuliposide A)

HMDB0303140
     RDKit          3D
Tuliposide A
 37 37  0  0  0  0  0  0  0  0999 V2000
    3.8801    1.2138   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    0.2996   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294   -1.0322   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -1.2190   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302   -0.3430    0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    0.5795   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    1.7153   -0.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -0.3689   -0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    0.0059   -0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1880   -0.0561    1.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784    0.6600    1.1356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8673    1.0459    2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -0.0268    3.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -0.2041    0.3918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6404    0.3824    0.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -0.2750   -1.0450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7509   -0.9226   -1.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -0.8527   -1.0823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9657   -0.6101   -2.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306    1.0234   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208    2.1840   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -1.7813   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211   -1.1906    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387   -2.2646    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556   -1.0540   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   -0.7850    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    1.0588   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    1.5723    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087    1.6166    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.7503    2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -0.8153    3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -1.2418    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943   -0.3213    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914    0.7850   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811   -1.8878   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -1.9011   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -1.3408   -2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  9  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  9 27  1  6
 11 28  1  6
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  1
 15 33  1  0
 16 34  1  6
 17 35  1  0
 18 36  1  1
 19 37  1  0
M  END
Download

PDB for HMDB0303140 (Tuliposide A)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      14.670  11.550   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0      14.670  10.010   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      13.337  12.320   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      12.003  10.010   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      10.669  12.320   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       9.336  10.010   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    3    5                                                       
CONECT    3    2   12                                                       
CONECT    4    6   13                                                       
CONECT    5    1    2   10                                                  
CONECT    6    4    7   18   20                                             
CONECT    7    6    8   14   21                                             
CONECT    8    7    9   15   22                                             
CONECT    9    8   11   16   23                                             
CONECT   10    5   17   19                                                  
CONECT   11    9   18   19   24                                             
CONECT   12    3                                                            
CONECT   13    4                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18    6   11                                                       
CONECT   19   10   11                                                       
CONECT   20    6                                                            
CONECT   21    7                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   11                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END
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3D PDB for HMDB0303140 (Tuliposide A)

COMPND    HMDB0303140
HETATM    1  C1  UNL     1       3.880   1.214  -1.032  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.058   0.300  -0.627  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.529  -1.032  -0.220  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.007  -1.219  -0.254  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.630  -0.343   0.606  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.635   0.579  -0.566  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.215   1.715  -0.911  1.00  0.00           O  
HETATM    8  O3  UNL     1       0.706  -0.369  -0.138  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.647   0.006  -0.118  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.188  -0.056   1.172  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.378   0.660   1.136  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.867   1.046   2.503  1.00  0.00           C  
HETATM   13  O5  UNL     1      -3.110  -0.027   3.324  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.385  -0.204   0.392  1.00  0.00           C  
HETATM   15  O6  UNL     1      -4.640   0.382   0.350  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.879  -0.275  -1.045  1.00  0.00           C  
HETATM   17  O7  UNL     1      -3.751  -0.923  -1.884  1.00  0.00           O  
HETATM   18  C11 UNL     1      -1.473  -0.853  -1.082  1.00  0.00           C  
HETATM   19  O8  UNL     1      -0.966  -0.610  -2.358  1.00  0.00           O  
HETATM   20  H1  UNL     1       4.931   1.023  -1.082  1.00  0.00           H  
HETATM   21  H2  UNL     1       3.521   2.184  -1.325  1.00  0.00           H  
HETATM   22  H3  UNL     1       2.995  -1.781  -0.873  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.121  -1.191   0.823  1.00  0.00           H  
HETATM   24  H5  UNL     1       5.239  -2.265   0.006  1.00  0.00           H  
HETATM   25  H6  UNL     1       5.356  -1.054  -1.301  1.00  0.00           H  
HETATM   26  H7  UNL     1       6.069  -0.785   1.376  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.806   1.059  -0.463  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.217   1.572   0.542  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.809   1.617   2.365  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.135   1.750   2.931  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.571  -0.815   3.011  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.398  -1.242   0.783  1.00  0.00           H  
HETATM   33  H14 UNL     1      -5.294  -0.321   0.574  1.00  0.00           H  
HETATM   34  H15 UNL     1      -2.791   0.785  -1.391  1.00  0.00           H  
HETATM   35  H16 UNL     1      -3.781  -1.888  -1.794  1.00  0.00           H  
HETATM   36  H17 UNL     1      -1.445  -1.901  -0.785  1.00  0.00           H  
HETATM   37  H18 UNL     1      -0.359  -1.341  -2.646  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3    6
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5   26
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   18   27
CONECT   10   11
CONECT   11   12   14   28
CONECT   12   13   29   30
CONECT   13   31
CONECT   14   15   16   32
CONECT   15   33
CONECT   16   17   18   34
CONECT   17   35
CONECT   18   19   36
CONECT   19   37
END
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SMILES for HMDB0303140 (Tuliposide A)

[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC(=O)C(=C)CCO)[C@]1([H])O
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INCHI for HMDB0303140 (Tuliposide A)

InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Tuliposide aMeSH
Tuliposide aMeSH
Chemical FormulaC11H18O8
Average Molecular Weight278.257
Monoisotopic Molecular Weight278.10016754
IUPAC Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxy-2-methylidenebutanoate
Traditional Nametuliposide A
CAS Registry NumberNot Available
SMILES
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC(=O)C(=C)CCO)[C@]1([H])O
InChI Identifier
InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1
InChI KeySQRUWMQAWMLKPR-DZEUPHNYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexoses
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Fatty acid ester
  • Fatty acyl
  • Oxane
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.6ALOGPS
logP-2.1ChemAxon
logS-0.41ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.61 m³·mol⁻¹ChemAxon
Polarizability26.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+163.35232859911
AllCCS[M+H-H2O]+160.12832859911
AllCCS[M+Na]+167.19532859911
AllCCS[M+NH4]+166.33732859911
AllCCS[M-H]-160.82132859911
AllCCS[M+Na-2H]-161.06332859911
AllCCS[M+HCOO]-161.4432859911
DeepCCS[M+H]+156.16330932474
DeepCCS[M-H]-153.76830932474
DeepCCS[M-2H]-187.94730932474
DeepCCS[M+Na]+162.28330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuliposide A 10V, Positive-QTOFsplash10-0292-9760000000-dd192ffa4af2dbfa75372016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuliposide A 20V, Positive-QTOFsplash10-0002-9210000000-701c3f76665c4ca26cb62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuliposide A 40V, Positive-QTOFsplash10-006t-9200000000-727fc8155a206d7db5e62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuliposide A 10V, Negative-QTOFsplash10-00mk-7980000000-2e7e337900ec41d626742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuliposide A 20V, Negative-QTOFsplash10-0301-8930000000-28ebdee0559c640c92212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuliposide A 40V, Negative-QTOFsplash10-00r7-9400000000-6dd3f08569afc57aec042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuliposide A 10V, Positive-QTOFsplash10-01r2-0960000000-8c0c9e90150074c7036c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuliposide A 20V, Positive-QTOFsplash10-000t-7900000000-b1ec4eff09b1d3c2ce642021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuliposide A 40V, Positive-QTOFsplash10-0002-9400000000-3295ec487436254397e12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuliposide A 10V, Negative-QTOFsplash10-004r-9630000000-9b209de43ad3f67367792021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuliposide A 20V, Negative-QTOFsplash10-0pvj-9310000000-37132819f96a75001ef02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuliposide A 40V, Negative-QTOFsplash10-014i-9000000000-477e2ae257bca39f270a2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007931
KNApSAcK IDC00001327
Chemspider ID97123
KEGG Compound IDC08561
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound108011
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available