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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:39:16 UTC

Update Date

2021-09-24 10:39:16 UTC

HMDB ID

HMDB0304550

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DIBOA dihexose

Description

(2R)-2-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. Based on a literature review very few articles have been published on (2R)-2-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652308141918262D          

 37 40  0  0  1  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  1  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 13 17  1  0  0  0  0
 17 16  1  0  0  0  0
 19 15  1  0  0  0  0
 16 20  1  0  0  0  0
 21 18  1  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
 25 12  1  0  0  0  0
 13 26  1  6  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 16 29  1  6  0  0  0
 30 18  2  0  0  0  0
 31 22  1  0  0  0  0
 32  1  1  0  0  0  0
 32  7  1  0  0  0  0
 33  9  1  0  0  0  0
 21 33  1  0  0  0  0
 34 10  1  0  0  0  0
 34 19  1  0  0  0  0
 11 35  1  0  0  0  0
 20 35  1  0  0  0  0
 17 36  1  1  0  0  0
 36 19  1  0  0  0  0
 20 37  1  1  0  0  0
 21 37  1  1  0  0  0
M  END

HMDB0304550
     RDKit          3D
DIBOA dihexose
 66 69  0  0  0  0  0  0  0  0999 V2000
   -8.1614    1.6754    1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3899    0.5415    1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3328    0.5964    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9937    1.7672   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531    1.8169   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931    0.6827   -1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -0.4784   -0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -0.5271   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -1.6245   -1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -1.5495   -1.8122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5228   -1.3508   -0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -2.4320   -0.7309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7620   -3.0611    0.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -2.4230    1.5475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6867   -1.0451    1.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -0.5375    2.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -2.4052    1.3321 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8818   -3.6586    1.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -1.6922    0.0371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7769   -0.3160    0.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    0.1428    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    1.0330   -0.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257    1.5677   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807    0.5617   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148    1.1512   -2.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    2.2697   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962    3.6531   -0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    2.1044    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    3.1152    1.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3541   -3.1070   -1.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -0.4475   -2.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -0.5447   -3.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    0.7419   -2.5413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    1.9209   -3.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7880    2.0223    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7162    1.5732    2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4237    2.5113    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5680    2.6600   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659    2.7261   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262   -1.4851    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -2.5574   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -3.1786   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609   -3.0625    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -1.0827    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1782    0.4566    2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7162   -0.7174   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1385    2.3958   -2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 17 18  1  0
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 19 32  1  0
 32 33  1  0
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 34 36  1  0
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 32 12  1  0
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 30 21  1  0
  1 38  1  0
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  1 40  1  0
  4 41  1  0
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  8 43  1  0
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 31 63  1  0
 32 64  1  6
 33 65  1  0
 37 66  1  0
M  END


  Mrv1652308141918262D          

 37 40  0  0  1  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 34 19  1  0  0  0  0
 11 35  1  0  0  0  0
 20 35  1  0  0  0  0
 17 36  1  1  0  0  0
 36 19  1  0  0  0  0
 20 37  1  1  0  0  0
 21 37  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304550

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)N(O)C(=O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC3OC(CO)C(O)C(O)C3O)[C@H]1O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO15/c1-32-7-2-3-8-9(4-7)33-21(18(30)22(8)31)37-20-16(29)17(13(26)11(6-24)35-20)36-19-15(28)14(27)12(25)10(5-23)34-19/h2-4,10-17,19-21,23-29,31H,5-6H2,1H3/t10?,11-,12?,13-,14?,15?,16-,17+,19?,20+,21-/m1/s1

> <INCHI_KEY>
MPXXIXSHUUWHJH-ZPHUSMHHSA-N

> <FORMULA>
C21H29NO15

> <MOLECULAR_WEIGHT>
535.455

> <EXACT_MASS>
535.153719238

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.19545212078273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-3.5962600280000006

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.938170716792355

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.850249970192723

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653396

> <JCHEM_POLAR_SURFACE_AREA>
237.52999999999994

> <JCHEM_REFRACTIVITY>
113.29709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-7-methoxy-2H-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304550
     RDKit          3D
DIBOA dihexose
 66 69  0  0  0  0  0  0  0  0999 V2000
   -8.1614    1.6754    1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3899    0.5415    1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3328    0.5964    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9937    1.7672   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531    1.8169   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931    0.6827   -1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -0.4784   -0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -0.5271   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -1.6245   -1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -1.5495   -1.8122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5228   -1.3508   -0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -2.4320   -0.7309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7620   -3.0611    0.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -2.4230    1.5475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6867   -1.0451    1.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -0.5375    2.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -2.4052    1.3321 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8818   -3.6586    1.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -1.6922    0.0371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7769   -0.3160    0.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    0.1428    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    1.0330   -0.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257    1.5677   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807    0.5617   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148    1.1512   -2.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    2.2697   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962    3.6531   -0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    2.1044    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    3.1152    1.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    0.7362    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236   -0.0735    1.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -2.0596   -1.0981 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3541   -3.1070   -1.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -0.4475   -2.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -0.5447   -3.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    0.7419   -2.5413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    1.9209   -3.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7880    2.0223    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7162    1.5732    2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4237    2.5113    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5680    2.6600   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659    2.7261   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262   -1.4851    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -2.5574   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -3.1786   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609   -3.0625    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -1.0827    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -0.3660    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782    0.4566    2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -1.8074    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -4.3497    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993   -2.0513   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162   -0.7174   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    2.3497   -2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338   -0.3262   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    0.1747   -2.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2593    0.6944   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0059    1.8885    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    3.9564   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    2.2703    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    3.9256    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945    0.7676    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -1.0065    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -1.1837   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -3.9429   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    2.3958   -2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 10 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
  8  3  1  0
 32 12  1  0
 36  6  1  0
 30 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
 10 44  1  6
 12 45  1  6
 14 46  1  1
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  1
 18 51  1  0
 19 52  1  6
 21 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  6
 33 65  1  0
 37 66  1  0
M  END

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2    3    7                                                       
CONECT    3    2    8                                                       
CONECT    4    7    9                                                       
CONECT    5   10   23                                                       
CONECT    6   11   24                                                       
CONECT    7    2    4   32                                                  
CONECT    8    3    9   22                                                  
CONECT    9    4    8   33                                                  
CONECT   10    5   12   34                                                  
CONECT   11    6   13   35                                                  
CONECT   12   10   14   25                                                  
CONECT   13   11   17   26                                                  
CONECT   14   12   15   27                                                  
CONECT   15   14   19   28                                                  
CONECT   16   17   20   29                                                  
CONECT   17   13   16   36                                                  
CONECT   18   21   22   30                                                  
CONECT   19   15   34   36                                                  
CONECT   20   16   35   37                                                  
CONECT   21   18   33   37                                                  
CONECT   22    8   18   31                                                  
CONECT   23    5                                                            
CONECT   24    6                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
CONECT   27   14                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   18                                                            
CONECT   31   22                                                            
CONECT   32    1    7                                                       
CONECT   33    9   21                                                       
CONECT   34   10   19                                                       
CONECT   35   11   20                                                       
CONECT   36   17   19                                                       
CONECT   37   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0304550
HETATM    1  C1  UNL     1      -8.161   1.675   1.479  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.390   0.541   1.161  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.333   0.596   0.242  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.994   1.767  -0.401  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.953   1.817  -1.304  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.193   0.683  -1.611  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.541  -0.478  -0.964  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.593  -0.527  -0.051  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.796  -1.624  -1.255  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.484  -1.550  -1.812  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.523  -1.351  -0.850  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.625  -2.432  -0.731  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.762  -3.061   0.484  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.183  -2.423   1.548  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.687  -1.045   1.817  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.002  -0.538   2.924  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.310  -2.405   1.332  1.00  0.00           C  
HETATM   18  O6  UNL     1       1.882  -3.659   1.353  1.00  0.00           O  
HETATM   19  C13 UNL     1       1.658  -1.692   0.037  1.00  0.00           C  
HETATM   20  O7  UNL     1       1.777  -0.316   0.236  1.00  0.00           O  
HETATM   21  C14 UNL     1       3.081   0.143   0.066  1.00  0.00           C  
HETATM   22  O8  UNL     1       3.094   1.033  -0.984  1.00  0.00           O  
HETATM   23  C15 UNL     1       4.326   1.568  -1.261  1.00  0.00           C  
HETATM   24  C16 UNL     1       5.281   0.562  -1.868  1.00  0.00           C  
HETATM   25  O9  UNL     1       6.515   1.151  -2.130  1.00  0.00           O  
HETATM   26  C17 UNL     1       4.974   2.270  -0.100  1.00  0.00           C  
HETATM   27  O10 UNL     1       5.096   3.653  -0.315  1.00  0.00           O  
HETATM   28  C18 UNL     1       4.185   2.104   1.180  1.00  0.00           C  
HETATM   29  O11 UNL     1       3.230   3.115   1.330  1.00  0.00           O  
HETATM   30  C19 UNL     1       3.621   0.736   1.346  1.00  0.00           C  
HETATM   31  O12 UNL     1       4.624  -0.074   1.909  1.00  0.00           O  
HETATM   32  C20 UNL     1       0.770  -2.060  -1.098  1.00  0.00           C  
HETATM   33  O13 UNL     1       1.354  -3.107  -1.848  1.00  0.00           O  
HETATM   34  C21 UNL     1      -2.395  -0.447  -2.804  1.00  0.00           C  
HETATM   35  O14 UNL     1      -1.698  -0.545  -3.856  1.00  0.00           O  
HETATM   36  N1  UNL     1      -3.124   0.742  -2.541  1.00  0.00           N  
HETATM   37  O15 UNL     1      -2.806   1.921  -3.168  1.00  0.00           O  
HETATM   38  H1  UNL     1      -8.788   2.022   0.630  1.00  0.00           H  
HETATM   39  H2  UNL     1      -8.716   1.573   2.416  1.00  0.00           H  
HETATM   40  H3  UNL     1      -7.424   2.511   1.662  1.00  0.00           H  
HETATM   41  H4  UNL     1      -6.568   2.660  -0.180  1.00  0.00           H  
HETATM   42  H5  UNL     1      -4.666   2.726  -1.823  1.00  0.00           H  
HETATM   43  H6  UNL     1      -5.826  -1.485   0.437  1.00  0.00           H  
HETATM   44  H7  UNL     1      -2.325  -2.557  -2.294  1.00  0.00           H  
HETATM   45  H8  UNL     1      -0.980  -3.179  -1.503  1.00  0.00           H  
HETATM   46  H9  UNL     1      -0.361  -3.062   2.449  1.00  0.00           H  
HETATM   47  H10 UNL     1      -1.778  -1.083   1.973  1.00  0.00           H  
HETATM   48  H11 UNL     1      -0.442  -0.366   0.971  1.00  0.00           H  
HETATM   49  H12 UNL     1      -0.178   0.457   2.944  1.00  0.00           H  
HETATM   50  H13 UNL     1       1.759  -1.807   2.150  1.00  0.00           H  
HETATM   51  H14 UNL     1       1.306  -4.350   1.767  1.00  0.00           H  
HETATM   52  H15 UNL     1       2.699  -2.051  -0.217  1.00  0.00           H  
HETATM   53  H16 UNL     1       3.716  -0.717  -0.191  1.00  0.00           H  
HETATM   54  H17 UNL     1       4.168   2.350  -2.056  1.00  0.00           H  
HETATM   55  H18 UNL     1       5.434  -0.326  -1.219  1.00  0.00           H  
HETATM   56  H19 UNL     1       4.908   0.175  -2.838  1.00  0.00           H  
HETATM   57  H20 UNL     1       7.259   0.694  -1.625  1.00  0.00           H  
HETATM   58  H21 UNL     1       6.006   1.889   0.019  1.00  0.00           H  
HETATM   59  H22 UNL     1       6.026   3.956  -0.332  1.00  0.00           H  
HETATM   60  H23 UNL     1       4.926   2.270   2.016  1.00  0.00           H  
HETATM   61  H24 UNL     1       3.608   3.926   0.890  1.00  0.00           H  
HETATM   62  H25 UNL     1       2.794   0.768   2.079  1.00  0.00           H  
HETATM   63  H26 UNL     1       4.443  -1.007   1.610  1.00  0.00           H  
HETATM   64  H27 UNL     1       0.699  -1.184  -1.808  1.00  0.00           H  
HETATM   65  H28 UNL     1       0.906  -3.943  -1.514  1.00  0.00           H  
HETATM   66  H29 UNL     1      -2.139   2.396  -2.627  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   41
CONECT    5    6    6   42
CONECT    6    7   36
CONECT    7    8    8    9
CONECT    8   43
CONECT    9   10
CONECT   10   11   34   44
CONECT   11   12
CONECT   12   13   32   45
CONECT   13   14
CONECT   14   15   17   46
CONECT   15   16   47   48
CONECT   16   49
CONECT   17   18   19   50
CONECT   18   51
CONECT   19   20   32   52
CONECT   20   21
CONECT   21   22   30   53
CONECT   22   23
CONECT   23   24   26   54
CONECT   24   25   55   56
CONECT   25   57
CONECT   26   27   28   58
CONECT   27   59
CONECT   28   29   30   60
CONECT   29   61
CONECT   30   31   62
CONECT   31   63
CONECT   32   33   64
CONECT   33   65
CONECT   34   35   35   36
CONECT   36   37
CONECT   37   66
END

HMDB0304550
     RDKit          3D
DIBOA dihexose
 66 69  0  0  0  0  0  0  0  0999 V2000
   -8.1614    1.6754    1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3899    0.5415    1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3328    0.5964    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9937    1.7672   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531    1.8169   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931    0.6827   -1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -0.4784   -0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -0.5271   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -1.6245   -1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -1.5495   -1.8122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5228   -1.3508   -0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -2.4320   -0.7309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7620   -3.0611    0.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -2.4230    1.5475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6867   -1.0451    1.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -0.5375    2.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -2.4052    1.3321 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8818   -3.6586    1.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -1.6922    0.0371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7769   -0.3160    0.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    0.1428    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    1.0330   -0.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257    1.5677   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807    0.5617   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148    1.1512   -2.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    2.2697   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962    3.6531   -0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    2.1044    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    3.1152    1.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    0.7362    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236   -0.0735    1.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -2.0596   -1.0981 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3541   -3.1070   -1.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -0.4475   -2.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -0.5447   -3.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    0.7419   -2.5413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    1.9209   -3.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7880    2.0223    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7162    1.5732    2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4237    2.5113    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5680    2.6600   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659    2.7261   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262   -1.4851    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -2.5574   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -3.1786   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609   -3.0625    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -1.0827    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -0.3660    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782    0.4566    2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -1.8074    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -4.3497    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993   -2.0513   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162   -0.7174   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    2.3497   -2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338   -0.3262   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    0.1747   -2.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2593    0.6944   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0059    1.8885    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    3.9564   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    2.2703    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    3.9256    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945    0.7676    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -1.0065    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -1.1837   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -3.9429   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    2.3958   -2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 10 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
  8  3  1  0
 32 12  1  0
 36  6  1  0
 30 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
 10 44  1  6
 12 45  1  6
 14 46  1  1
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  1
 18 51  1  0
 19 52  1  6
 21 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  6
 33 65  1  0
 37 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₉NO₁₅

Average Molecular Weight

535.455

Monoisotopic Molecular Weight

535.153719238

IUPAC Name

(2R)-2-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

Traditional Name

(2R)-2-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-7-methoxy-2H-1,4-benzoxazin-3-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)N(O)C(=O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC3OC(CO)C(O)C(O)C3O)[C@H]1O)O2

InChI Identifier

InChI=1S/C21H29NO15/c1-32-7-2-3-8-9(4-7)33-21(18(30)22(8)31)37-20-16(29)17(13(26)11(6-24)35-20)36-19-15(28)14(27)12(25)10(5-23)34-19/h2-4,10-17,19-21,23-29,31H,5-6H2,1H3/t10?,11-,12?,13-,14?,15?,16-,17+,19?,20+,21-/m1/s1

InChI Key

MPXXIXSHUUWHJH-ZPHUSMHHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazines

Sub Class

Benzoxazinones

Direct Parent

Benzoxazinones

Alternative Parents

Substituents

O-glycosyl compound
Glycosyl compound
Disaccharide
Benzoxazinone
Benzomorpholine
Anisole
Alkyl aryl ether
Benzenoid
Oxazinane
Oxane
Secondary alcohol
Hydroxamic acid
Oxacycle
Azacycle
Polyol
Ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.6	ALOGPS
logP	-3.6	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	7.85	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	237.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	113.3 m³·mol⁻¹	ChemAxon
Polarizability	49.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	217.305	32859911
AllCCS	[M+H-H2O]+	215.768	32859911
AllCCS	[M+Na]+	219.089	32859911
AllCCS	[M+NH4]+	218.696	32859911
AllCCS	[M-H]-	212.518	32859911
AllCCS	[M+Na-2H]-	213.456	32859911
AllCCS	[M+HCOO]-	214.632	32859911
DeepCCS	[M+H]+	209.839	30932474
DeepCCS	[M-H]-	208.014	30932474
DeepCCS	[M-2H]-	241.549	30932474
DeepCCS	[M+Na]+	215.445	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DIBOA dihexose,3TBDMS,isomer #19	COC1=CC=C2C(=C1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)N2O	4631.3	Semi standard non polar	33892256
DIBOA dihexose,3TBDMS,isomer #19	COC1=CC=C2C(=C1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)N2O	4804.1	Standard non polar	33892256
DIBOA dihexose,3TBDMS,isomer #19	COC1=CC=C2C(=C1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)N2O	6205.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DIBOA dihexose 10V, Positive-QTOF	splash10-000i-0102090000-c06a59835fda43441800	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DIBOA dihexose 20V, Positive-QTOF	splash10-0006-0921000000-25da6085ced34cf22ecc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DIBOA dihexose 40V, Positive-QTOF	splash10-0uds-3920000000-944c9e11ad6c0c5e7ef2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DIBOA dihexose 10V, Negative-QTOF	splash10-001l-0713090000-e942d975479e9a9be878	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DIBOA dihexose 20V, Negative-QTOF	splash10-01ox-2902320000-186fbe2b737486ddcca7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DIBOA dihexose 40V, Negative-QTOF	splash10-0r03-4911000000-354e94e23899b77439cd	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093479

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for DIBOA dihexose (HMDB0304550)

MOL for HMDB0304550 (DIBOA dihexose)

3D MOL for HMDB0304550 (DIBOA dihexose)

3D SDF for HMDB0304550 (DIBOA dihexose)

3D-SDF for HMDB0304550 (DIBOA dihexose)

PDB for HMDB0304550 (DIBOA dihexose)

3D PDB for HMDB0304550 (DIBOA dihexose)

SMILES for HMDB0304550 (DIBOA dihexose)

INCHI for HMDB0304550 (DIBOA dihexose)

Structure for HMDB0304550 (DIBOA dihexose)

3D Structure for HMDB0304550 (DIBOA dihexose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra