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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:10:38 UTC

Update Date

2021-09-26 23:10:25 UTC

HMDB ID

HMDB0255526

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Neomangiferin

Description

1,3,6-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-xanthen-9-one belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. 1,3,6-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-xanthen-9-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Neomangiferin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Neomangiferin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004231523142D          

 41 45  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -2.8875    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
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 15 27  2  0  0  0  0
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 29 30  2  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0255526
     RDKit          3D
Neomangiferin
 69 73  0  0  0  0  0  0  0  0999 V2000
    1.0342   -0.5667    1.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    0.3410    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009    0.6400    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -0.0481    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324    0.2812    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   -0.4489    1.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553   -0.4804    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7024   -1.8167    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8654   -1.6460   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6311   -2.9178   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8020   -2.7912   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7001   -0.4747    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5352    0.5636   -0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5774    0.0988    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    1.4546    1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249    0.0723    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0019   -0.6905    3.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    1.2856   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    1.6545   -0.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    1.9777   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626    1.6464   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    2.2965   -1.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472    2.0314   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    2.6850   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    2.3129   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    3.0449   -2.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    1.3448   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479    0.8195   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   -0.5615   -1.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3584   -2.6491   -1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6572   -3.2286   -0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432   -1.0107    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6816   -0.4382   -0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991   -0.2106    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591   -1.0296    2.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704    0.8580    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225    2.0807    0.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    0.6912   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632   -0.2926    0.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    1.0388   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -0.8184    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603    0.0650   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991   -1.4834   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9472   -3.3255    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969   -3.7081   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6201   -2.6062   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7827   -0.8145   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    1.3431   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1755   -0.3790    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6637    1.8524    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8357    1.1105    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574   -0.8088    3.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4453    2.7457   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    3.4552   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871    2.9127   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882    1.2893   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455   -0.7369   -2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335   -2.7450   -2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3455   -3.0892   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303   -3.5858    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7118   -2.0307    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0575    0.1329    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271    0.2869    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0608   -0.7388    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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 14 15  1  0
 14 16  1  0
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  5 18  2  0
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 27 39  1  0
 39 40  1  0
 39 41  2  0
 41  2  1  0
 21  3  1  0
 41 23  1  0
 16  7  1  0
 37 28  1  0
  4 42  1  0
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  9 44  1  0
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 10 46  1  0
 11 47  1  0
 12 48  1  0
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 24 56  1  0
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 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 40 69  1  0
M  END


  Mrv1533004231523142D          

 41 45  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255526

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(OC4=CC(O)=C(C5OC(CO)C(O)C(O)C5O)C(O)=C4C3=O)C=C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O16/c26-4-12-17(31)20(34)22(36)24(39-12)14-8(29)3-11-15(19(14)33)16(30)6-1-10(7(28)2-9(6)38-11)40-25-23(37)21(35)18(32)13(5-27)41-25/h1-3,12-13,17-18,20-29,31-37H,4-5H2

> <INCHI_KEY>
VUWOVGXVRYBSGI-UHFFFAOYSA-N

> <FORMULA>
C25H28O16

> <MOLECULAR_WEIGHT>
584.483

> <EXACT_MASS>
584.137734822

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
55.30067710525367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,6-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-xanthen-9-one

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-2.6300100646666666

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.8076085727211435

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.023456544692293

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395365888269

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
130.00260000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255526
     RDKit          3D
Neomangiferin
 69 73  0  0  0  0  0  0  0  0999 V2000
    1.0342   -0.5667    1.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    0.3410    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009    0.6400    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -0.0481    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324    0.2812    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   -0.4489    1.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553   -0.4804    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7024   -1.8167    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8654   -1.6460   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6311   -2.9178   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8020   -2.7912   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7001   -0.4747    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5352    0.5636   -0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5774    0.0988    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    1.4546    1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249    0.0723    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0019   -0.6905    3.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    1.2856   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    1.6545   -0.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    1.9777   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626    1.6464   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    2.2965   -1.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472    2.0314   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    2.6850   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    2.3129   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    3.0449   -2.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    1.3448   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479    0.8195   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   -0.5615   -1.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -1.1472   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584   -2.6491   -1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6572   -3.2286   -0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432   -1.0107    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6816   -0.4382   -0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991   -0.2106    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591   -1.0296    2.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704    0.8580    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225    2.0807    0.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    0.6912   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632   -0.2926    0.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    1.0388   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -0.8184    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603    0.0650   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991   -1.4834   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9472   -3.3255    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969   -3.7081   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6201   -2.6062   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7827   -0.8145   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    1.3431   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1755   -0.3790    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6637    1.8524    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8357    1.1105    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574   -0.8088    3.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122    2.3647   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    2.7457   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    3.4552   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871    2.9127   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882    1.2893   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455   -0.7369   -2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335   -2.7450   -2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3455   -3.0892   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303   -3.5858    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7118   -2.0307    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0575    0.1329    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271    0.2869    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920   -0.5372    2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405    1.1281    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239    1.9506   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608   -0.7388    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 27 39  1  0
 39 40  1  0
 39 41  2  0
 41  2  1  0
 21  3  1  0
 41 23  1  0
 16  7  1  0
 37 28  1  0
  4 42  1  0
  7 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 24 56  1  0
 26 57  1  0
 28 58  1  0
 30 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 40 69  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.004  -0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   32                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   30                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   27                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25                                                            
CONECT   27   15   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   12   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31    9   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33    7   35                                                  
CONECT   35   34                                                            
CONECT   36    5   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    3   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0255526
HETATM    1  O1  UNL     1       1.034  -0.567   1.238  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.721   0.341   0.404  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.601   0.640   0.170  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.623  -0.048   0.798  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.932   0.281   0.510  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.928  -0.449   1.160  1.00  0.00           O  
HETATM    7  C5  UNL     1      -5.255  -0.480   0.953  1.00  0.00           C  
HETATM    8  O3  UNL     1      -5.702  -1.817   0.668  1.00  0.00           O  
HETATM    9  C6  UNL     1      -6.865  -1.646  -0.117  1.00  0.00           C  
HETATM   10  C7  UNL     1      -7.631  -2.918  -0.178  1.00  0.00           C  
HETATM   11  O4  UNL     1      -8.802  -2.791  -0.939  1.00  0.00           O  
HETATM   12  C8  UNL     1      -7.700  -0.475   0.184  1.00  0.00           C  
HETATM   13  O5  UNL     1      -7.535   0.564  -0.756  1.00  0.00           O  
HETATM   14  C9  UNL     1      -7.577   0.099   1.536  1.00  0.00           C  
HETATM   15  O6  UNL     1      -8.029   1.455   1.505  1.00  0.00           O  
HETATM   16  C10 UNL     1      -6.125   0.072   2.025  1.00  0.00           C  
HETATM   17  O7  UNL     1      -6.002  -0.691   3.202  1.00  0.00           O  
HETATM   18  C11 UNL     1      -3.210   1.286  -0.386  1.00  0.00           C  
HETATM   19  O8  UNL     1      -4.496   1.655  -0.688  1.00  0.00           O  
HETATM   20  C12 UNL     1      -2.170   1.978  -1.022  1.00  0.00           C  
HETATM   21  C13 UNL     1      -0.863   1.646  -0.741  1.00  0.00           C  
HETATM   22  O9  UNL     1       0.089   2.297  -1.367  1.00  0.00           O  
HETATM   23  C14 UNL     1       1.347   2.031  -1.172  1.00  0.00           C  
HETATM   24  C15 UNL     1       2.356   2.685  -1.838  1.00  0.00           C  
HETATM   25  C16 UNL     1       3.679   2.313  -1.576  1.00  0.00           C  
HETATM   26  O10 UNL     1       4.619   3.045  -2.308  1.00  0.00           O  
HETATM   27  C17 UNL     1       4.050   1.345  -0.701  1.00  0.00           C  
HETATM   28  C18 UNL     1       5.448   0.819  -0.670  1.00  0.00           C  
HETATM   29  O11 UNL     1       5.300  -0.562  -1.034  1.00  0.00           O  
HETATM   30  C19 UNL     1       6.530  -1.147  -1.152  1.00  0.00           C  
HETATM   31  C20 UNL     1       6.358  -2.649  -1.457  1.00  0.00           C  
HETATM   32  O12 UNL     1       5.657  -3.229  -0.409  1.00  0.00           O  
HETATM   33  C21 UNL     1       7.443  -1.011   0.007  1.00  0.00           C  
HETATM   34  O13 UNL     1       8.682  -0.438  -0.393  1.00  0.00           O  
HETATM   35  C22 UNL     1       6.899  -0.211   1.165  1.00  0.00           C  
HETATM   36  O14 UNL     1       6.459  -1.030   2.194  1.00  0.00           O  
HETATM   37  C23 UNL     1       5.970   0.858   0.746  1.00  0.00           C  
HETATM   38  O15 UNL     1       6.822   2.081   0.734  1.00  0.00           O  
HETATM   39  C24 UNL     1       3.036   0.691  -0.030  1.00  0.00           C  
HETATM   40  O16 UNL     1       3.263  -0.293   0.863  1.00  0.00           O  
HETATM   41  C25 UNL     1       1.700   1.039  -0.271  1.00  0.00           C  
HETATM   42  H1  UNL     1      -1.317  -0.818   1.495  1.00  0.00           H  
HETATM   43  H2  UNL     1      -5.460   0.065  -0.035  1.00  0.00           H  
HETATM   44  H3  UNL     1      -6.499  -1.483  -1.199  1.00  0.00           H  
HETATM   45  H4  UNL     1      -7.947  -3.325   0.790  1.00  0.00           H  
HETATM   46  H5  UNL     1      -6.997  -3.708  -0.686  1.00  0.00           H  
HETATM   47  H6  UNL     1      -8.620  -2.606  -1.876  1.00  0.00           H  
HETATM   48  H7  UNL     1      -8.783  -0.814  -0.015  1.00  0.00           H  
HETATM   49  H8  UNL     1      -8.029   1.343  -0.419  1.00  0.00           H  
HETATM   50  H9  UNL     1      -8.175  -0.379   2.327  1.00  0.00           H  
HETATM   51  H10 UNL     1      -7.664   1.852   2.353  1.00  0.00           H  
HETATM   52  H11 UNL     1      -5.836   1.111   2.257  1.00  0.00           H  
HETATM   53  H12 UNL     1      -5.057  -0.809   3.413  1.00  0.00           H  
HETATM   54  H13 UNL     1      -4.812   2.365  -1.303  1.00  0.00           H  
HETATM   55  H14 UNL     1      -2.445   2.746  -1.720  1.00  0.00           H  
HETATM   56  H15 UNL     1       2.083   3.455  -2.530  1.00  0.00           H  
HETATM   57  H16 UNL     1       5.587   2.913  -2.215  1.00  0.00           H  
HETATM   58  H17 UNL     1       6.088   1.289  -1.369  1.00  0.00           H  
HETATM   59  H18 UNL     1       7.046  -0.737  -2.074  1.00  0.00           H  
HETATM   60  H19 UNL     1       5.834  -2.745  -2.434  1.00  0.00           H  
HETATM   61  H20 UNL     1       7.345  -3.089  -1.551  1.00  0.00           H  
HETATM   62  H21 UNL     1       6.230  -3.586   0.312  1.00  0.00           H  
HETATM   63  H22 UNL     1       7.712  -2.031   0.415  1.00  0.00           H  
HETATM   64  H23 UNL     1       9.058   0.133   0.338  1.00  0.00           H  
HETATM   65  H24 UNL     1       7.827   0.287   1.636  1.00  0.00           H  
HETATM   66  H25 UNL     1       5.792  -0.537   2.765  1.00  0.00           H  
HETATM   67  H26 UNL     1       5.241   1.128   1.506  1.00  0.00           H  
HETATM   68  H27 UNL     1       7.324   1.951  -0.127  1.00  0.00           H  
HETATM   69  H28 UNL     1       4.061  -0.739   1.177  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   41
CONECT    3    4    4   21
CONECT    4    5   42
CONECT    5    6   18   18
CONECT    6    7
CONECT    7    8   16   43
CONECT    8    9
CONECT    9   10   12   44
CONECT   10   11   45   46
CONECT   11   47
CONECT   12   13   14   48
CONECT   13   49
CONECT   14   15   16   50
CONECT   15   51
CONECT   16   17   52
CONECT   17   53
CONECT   18   19   20
CONECT   19   54
CONECT   20   21   21   55
CONECT   21   22
CONECT   22   23
CONECT   23   24   24   41
CONECT   24   25   56
CONECT   25   26   27   27
CONECT   26   57
CONECT   27   28   39
CONECT   28   29   37   58
CONECT   29   30
CONECT   30   31   33   59
CONECT   31   32   60   61
CONECT   32   62
CONECT   33   34   35   63
CONECT   34   64
CONECT   35   36   37   65
CONECT   36   66
CONECT   37   38   67
CONECT   38   68
CONECT   39   40   41   41
CONECT   40   69
END

HMDB0255526
     RDKit          3D
Neomangiferin
 69 73  0  0  0  0  0  0  0  0999 V2000
    1.0342   -0.5667    1.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    0.3410    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009    0.6400    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -0.0481    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324    0.2812    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   -0.4489    1.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553   -0.4804    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7024   -1.8167    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8654   -1.6460   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6311   -2.9178   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8020   -2.7912   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7001   -0.4747    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5352    0.5636   -0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5774    0.0988    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    1.4546    1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249    0.0723    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0019   -0.6905    3.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    1.2856   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    1.6545   -0.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    1.9777   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626    1.6464   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    2.2965   -1.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472    2.0314   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    2.6850   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    2.3129   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    3.0449   -2.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    1.3448   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479    0.8195   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   -0.5615   -1.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -1.1472   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584   -2.6491   -1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6572   -3.2286   -0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432   -1.0107    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6816   -0.4382   -0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991   -0.2106    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591   -1.0296    2.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704    0.8580    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225    2.0807    0.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    0.6912   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632   -0.2926    0.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    1.0388   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -0.8184    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603    0.0650   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991   -1.4834   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9472   -3.3255    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969   -3.7081   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6201   -2.6062   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7827   -0.8145   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    1.3431   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1755   -0.3790    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6637    1.8524    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8357    1.1105    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574   -0.8088    3.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122    2.3647   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    2.7457   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    3.4552   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871    2.9127   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882    1.2893   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455   -0.7369   -2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335   -2.7450   -2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3455   -3.0892   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303   -3.5858    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7118   -2.0307    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0575    0.1329    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271    0.2869    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920   -0.5372    2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405    1.1281    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239    1.9506   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608   -0.7388    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 27 39  1  0
 39 40  1  0
 39 41  2  0
 41  2  1  0
 21  3  1  0
 41 23  1  0
 16  7  1  0
 37 28  1  0
  4 42  1  0
  7 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 24 56  1  0
 26 57  1  0
 28 58  1  0
 30 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 40 69  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₁₆

Average Molecular Weight

584.483

Monoisotopic Molecular Weight

584.137734822

IUPAC Name

1,3,6-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-xanthen-9-one

Traditional Name

1,3,6-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}xanthen-9-one

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC3=C(OC4=CC(O)=C(C5OC(CO)C(O)C(O)C5O)C(O)=C4C3=O)C=C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C25H28O16/c26-4-12-17(31)20(34)22(36)24(39-12)14-8(29)3-11-15(19(14)33)16(30)6-1-10(7(28)2-9(6)38-11)40-25-23(37)21(35)18(32)13(5-27)41-25/h1-3,12-13,17-18,20-29,31-37H,4-5H2

InChI Key

VUWOVGXVRYBSGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Phenolic glycoside
Xanthone
C-glycosyl compound
Chromone
Glycosyl compound
O-glycosyl compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Polyol
Acetal
Dialkyl ether
Ether
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Alcohol
Organooxygen compound
Primary 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	-1.2	ALOGPS
logP	-2.6	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	7.02	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	276.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130 m³·mol⁻¹	ChemAxon
Polarizability	55.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	225.508	30932474
DeepCCS	[M-H]-	223.113	30932474
DeepCCS	[M-2H]-	256.268	30932474
DeepCCS	[M+Na]+	231.421	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neomangiferin	OCC1OC(OC2=CC3=C(OC4=CC(O)=C(C5OC(CO)C(O)C(O)C5O)C(O)=C4C3=O)C=C2O)C(O)C(O)C1O	5418.2	Standard polar	33892256
Neomangiferin	OCC1OC(OC2=CC3=C(OC4=CC(O)=C(C5OC(CO)C(O)C(O)C5O)C(O)=C4C3=O)C=C2O)C(O)C(O)C1O	4970.6	Standard non polar	33892256
Neomangiferin	OCC1OC(OC2=CC3=C(OC4=CC(O)=C(C5OC(CO)C(O)C(O)C5O)C(O)=C4C3=O)C=C2O)C(O)C(O)C1O	5554.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neomangiferin,4TMS,isomer #200	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C1=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C1O2	4983.3	Semi standard non polar	33892256
Neomangiferin,4TMS,isomer #200	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C1=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C1O2	4842.1	Standard non polar	33892256
Neomangiferin,4TMS,isomer #200	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C1=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C1O2	7049.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neomangiferin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76034218

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Neomangiferin (HMDB0255526)

MOL for HMDB0255526 (Neomangiferin)

3D MOL for HMDB0255526 (Neomangiferin)

3D SDF for HMDB0255526 (Neomangiferin)

3D-SDF for HMDB0255526 (Neomangiferin)

PDB for HMDB0255526 (Neomangiferin)

3D PDB for HMDB0255526 (Neomangiferin)

SMILES for HMDB0255526 (Neomangiferin)

INCHI for HMDB0255526 (Neomangiferin)

Structure for HMDB0255526 (Neomangiferin)

3D Structure for HMDB0255526 (Neomangiferin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra