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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:06:07 UTC

Update Date

2022-09-22 17:44:25 UTC

HMDB ID

HMDB0255461

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Naringin dihydrochalcone

Description

Naringin dihydrochalcone belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review a significant number of articles have been published on Naringin dihydrochalcone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Naringin dihydrochalcone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Naringin dihydrochalcone 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

  Mrv1652309112117062D          

 41 44  0  0  0  0            999 V2000
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    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
  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
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 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 11 37  1  0  0  0  0
 10 38  1  0  0  0  0
  5 39  1  0  0  0  0
  4 40  1  0  0  0  0
  3 41  1  0  0  0  0
M  END

HMDB0255461
     RDKit          3D
Naringin dihydrochalcone
 75 78  0  0  0  0  0  0  0  0999 V2000
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    1.1955    0.6918   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 74  1  0
 41 75  1  0
M  END

  Mrv1652309112117062D          

 41 44  0  0  0  0            999 V2000
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5749  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 18 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 11 37  1  0  0  0  0
 10 38  1  0  0  0  0
  5 39  1  0  0  0  0
  4 40  1  0  0  0  0
  3 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255461

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3

> <INCHI_KEY>
CWBZAESOUBENAP-UHFFFAOYSA-N

> <FORMULA>
C27H34O14

> <MOLECULAR_WEIGHT>
582.555

> <EXACT_MASS>
582.194855775

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.15806585752624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.9035467603333338

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.498582931442696

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.74904465046645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
136.72130000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naringin dihydrochalcone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255461
     RDKit          3D
Naringin dihydrochalcone
 75 78  0  0  0  0  0  0  0  0999 V2000
   -6.6279   -1.1008    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821   -2.0853    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4043   -1.5102   -0.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787   -0.7995    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776    0.0201   -0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    1.3718   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    2.0022    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    1.6651   -0.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    0.8989   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    0.6918   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -0.0689   -1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -0.2174   -2.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965   -0.6284   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -1.4302   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859   -1.9195    1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813   -1.6544   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222   -2.4453   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128   -1.8066   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998   -0.7387   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5723   -0.1278    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.5768    1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5549    0.0551    2.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923   -1.6314    2.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058   -2.2522    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -0.4240    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517   -0.9987    2.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    0.3339    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    3.3675    0.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    4.0659   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903    4.2676   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    4.9996   -2.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    3.5222   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884    4.2778   -2.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020    2.0724   -1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962    1.5604   -1.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -1.7836    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198   -1.1669    2.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -2.8295    1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -2.9845    3.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490   -2.4094    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4490   -1.4030    2.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5717   -1.4970    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3600   -0.1239    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8089   -0.8845   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7570   -3.0059   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989   -0.1204    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985    1.4668    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552    1.5634    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    1.1301   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    0.1921   -3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333   -2.1272   -2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -0.6418   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -3.4909   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398   -2.5418   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228   -0.3920   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975    0.7012    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5135   -0.2538    2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.9960    3.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351   -3.0936    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -0.9182    2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995    0.4793    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    5.1001   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    4.9310   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    3.3503   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    5.9620   -2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070    3.5310   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1761    4.1728   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    1.9253   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    1.9948   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -2.2404    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -1.8581    2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -3.7816    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -3.3636    3.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728   -3.2956    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512   -1.0531    2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 13 25  1  0
 25 26  1  0
 25 27  2  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  6  1  0
 27  9  1  0
 24 18  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
 10 49  1  0
 12 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
 41 75  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.672 -13.860   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      25.340 -16.170   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.340 -25.410   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      24.006 -13.860   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.673 -10.010   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6   39                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   38                                                  
CONECT   11   10   12   37                                                  
CONECT   12   11   13   35                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   34                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20                                                            
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30                                                            
CONECT   34   18                                                            
CONECT   35   12   36                                                       
CONECT   36   35                                                            
CONECT   37   11                                                            
CONECT   38   10                                                            
CONECT   39    5                                                            
CONECT   40    4                                                            
CONECT   41    3                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0255461
HETATM    1  C1  UNL     1      -6.628  -1.101   0.160  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.482  -2.085   0.244  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.404  -1.510  -0.426  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.579  -0.799   0.443  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.778   0.020  -0.369  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.025   1.372  -0.134  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.703   2.002   0.261  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.744   1.665  -0.675  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.365   0.899  -0.428  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.196   0.692  -1.537  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.345  -0.069  -1.399  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.105  -0.217  -2.558  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.697  -0.628  -0.204  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.916  -1.430  -0.079  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.186  -1.920   1.054  1.00  0.00           O  
HETATM   16  C11 UNL     1       4.781  -1.654  -1.213  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.022  -2.445  -1.002  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.913  -1.807  -0.019  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.700  -0.739  -0.468  1.00  0.00           C  
HETATM   20  C15 UNL     1       8.572  -0.128   0.386  1.00  0.00           C  
HETATM   21  C16 UNL     1       8.666  -0.577   1.692  1.00  0.00           C  
HETATM   22  O6  UNL     1       9.555   0.055   2.542  1.00  0.00           O  
HETATM   23  C17 UNL     1       7.892  -1.631   2.142  1.00  0.00           C  
HETATM   24  C18 UNL     1       7.006  -2.252   1.273  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.874  -0.424   0.897  1.00  0.00           C  
HETATM   26  O7  UNL     1       2.252  -0.999   2.088  1.00  0.00           O  
HETATM   27  C20 UNL     1       0.732   0.334   0.753  1.00  0.00           C  
HETATM   28  O8  UNL     1      -1.821   3.368   0.481  1.00  0.00           O  
HETATM   29  C21 UNL     1      -2.386   4.066  -0.549  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.490   4.268  -1.739  1.00  0.00           C  
HETATM   31  O9  UNL     1      -2.240   5.000  -2.685  1.00  0.00           O  
HETATM   32  C23 UNL     1      -3.716   3.522  -1.013  1.00  0.00           C  
HETATM   33  O10 UNL     1      -4.188   4.278  -2.059  1.00  0.00           O  
HETATM   34  C24 UNL     1      -3.502   2.072  -1.384  1.00  0.00           C  
HETATM   35  O11 UNL     1      -4.696   1.560  -1.858  1.00  0.00           O  
HETATM   36  C25 UNL     1      -2.777  -1.784   1.242  1.00  0.00           C  
HETATM   37  O12 UNL     1      -2.020  -1.167   2.239  1.00  0.00           O  
HETATM   38  C26 UNL     1      -3.717  -2.830   1.795  1.00  0.00           C  
HETATM   39  O13 UNL     1      -3.370  -2.984   3.155  1.00  0.00           O  
HETATM   40  C27 UNL     1      -5.149  -2.409   1.678  1.00  0.00           C  
HETATM   41  O14 UNL     1      -5.449  -1.403   2.562  1.00  0.00           O  
HETATM   42  H1  UNL     1      -7.572  -1.497   0.565  1.00  0.00           H  
HETATM   43  H2  UNL     1      -6.360  -0.124   0.624  1.00  0.00           H  
HETATM   44  H3  UNL     1      -6.809  -0.885  -0.917  1.00  0.00           H  
HETATM   45  H4  UNL     1      -5.757  -3.006  -0.269  1.00  0.00           H  
HETATM   46  H5  UNL     1      -4.199  -0.120   1.061  1.00  0.00           H  
HETATM   47  H6  UNL     1      -3.798   1.467   0.641  1.00  0.00           H  
HETATM   48  H7  UNL     1      -1.455   1.563   1.241  1.00  0.00           H  
HETATM   49  H8  UNL     1       0.935   1.130  -2.508  1.00  0.00           H  
HETATM   50  H9  UNL     1       2.845   0.192  -3.426  1.00  0.00           H  
HETATM   51  H10 UNL     1       4.233  -2.127  -2.074  1.00  0.00           H  
HETATM   52  H11 UNL     1       5.127  -0.642  -1.591  1.00  0.00           H  
HETATM   53  H12 UNL     1       5.796  -3.491  -0.680  1.00  0.00           H  
HETATM   54  H13 UNL     1       6.540  -2.542  -1.993  1.00  0.00           H  
HETATM   55  H14 UNL     1       7.623  -0.392  -1.489  1.00  0.00           H  
HETATM   56  H15 UNL     1       9.197   0.701   0.075  1.00  0.00           H  
HETATM   57  H16 UNL     1      10.514  -0.254   2.635  1.00  0.00           H  
HETATM   58  H17 UNL     1       7.953  -1.996   3.163  1.00  0.00           H  
HETATM   59  H18 UNL     1       6.435  -3.094   1.668  1.00  0.00           H  
HETATM   60  H19 UNL     1       1.734  -0.918   2.951  1.00  0.00           H  
HETATM   61  H20 UNL     1       0.100   0.479   1.640  1.00  0.00           H  
HETATM   62  H21 UNL     1      -2.607   5.100  -0.148  1.00  0.00           H  
HETATM   63  H22 UNL     1      -0.628   4.931  -1.480  1.00  0.00           H  
HETATM   64  H23 UNL     1      -1.178   3.350  -2.235  1.00  0.00           H  
HETATM   65  H24 UNL     1      -2.271   5.962  -2.463  1.00  0.00           H  
HETATM   66  H25 UNL     1      -4.407   3.531  -0.140  1.00  0.00           H  
HETATM   67  H26 UNL     1      -5.176   4.173  -2.166  1.00  0.00           H  
HETATM   68  H27 UNL     1      -2.739   1.925  -2.154  1.00  0.00           H  
HETATM   69  H28 UNL     1      -5.477   1.995  -1.460  1.00  0.00           H  
HETATM   70  H29 UNL     1      -2.034  -2.240   0.524  1.00  0.00           H  
HETATM   71  H30 UNL     1      -1.656  -1.858   2.836  1.00  0.00           H  
HETATM   72  H31 UNL     1      -3.503  -3.782   1.263  1.00  0.00           H  
HETATM   73  H32 UNL     1      -4.188  -3.364   3.609  1.00  0.00           H  
HETATM   74  H33 UNL     1      -5.773  -3.296   1.966  1.00  0.00           H  
HETATM   75  H34 UNL     1      -6.351  -1.053   2.473  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   40   45
CONECT    3    4
CONECT    4    5   36   46
CONECT    5    6
CONECT    6    7   34   47
CONECT    7    8   28   48
CONECT    8    9
CONECT    9   10   10   27
CONECT   10   11   49
CONECT   11   12   13   13
CONECT   12   50
CONECT   13   14   25
CONECT   14   15   15   16
CONECT   16   17   51   52
CONECT   17   18   53   54
CONECT   18   19   19   24
CONECT   19   20   55
CONECT   20   21   21   56
CONECT   21   22   23
CONECT   22   57
CONECT   23   24   24   58
CONECT   24   59
CONECT   25   26   27   27
CONECT   26   60
CONECT   27   61
CONECT   28   29
CONECT   29   30   32   62
CONECT   30   31   63   64
CONECT   31   65
CONECT   32   33   34   66
CONECT   33   67
CONECT   34   35   68
CONECT   35   69
CONECT   36   37   38   70
CONECT   37   71
CONECT   38   39   40   72
CONECT   39   73
CONECT   40   41   74
CONECT   41   75
END

HMDB0255461
     RDKit          3D
Naringin dihydrochalcone
 75 78  0  0  0  0  0  0  0  0999 V2000
   -6.6279   -1.1008    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821   -2.0853    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4043   -1.5102   -0.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787   -0.7995    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776    0.0201   -0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    1.3718   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    2.0022    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    1.6651   -0.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    0.8989   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    0.6918   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -0.0689   -1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -0.2174   -2.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965   -0.6284   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -1.4302   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859   -1.9195    1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813   -1.6544   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222   -2.4453   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128   -1.8066   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998   -0.7387   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5723   -0.1278    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.5768    1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5549    0.0551    2.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923   -1.6314    2.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058   -2.2522    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -0.4240    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517   -0.9987    2.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    0.3339    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    3.3675    0.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    4.0659   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903    4.2676   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    4.9996   -2.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    3.5222   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884    4.2778   -2.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020    2.0724   -1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962    1.5604   -1.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -1.7836    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198   -1.1669    2.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -2.8295    1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -2.9845    3.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490   -2.4094    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4490   -1.4030    2.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5717   -1.4970    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3600   -0.1239    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8089   -0.8845   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7570   -3.0059   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989   -0.1204    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985    1.4668    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552    1.5634    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    1.1301   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    0.1921   -3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333   -2.1272   -2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -0.6418   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -3.4909   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398   -2.5418   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228   -0.3920   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975    0.7012    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5135   -0.2538    2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.9960    3.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351   -3.0936    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -0.9182    2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995    0.4793    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    5.1001   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    4.9310   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    3.3503   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    5.9620   -2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070    3.5310   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1761    4.1728   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    1.9253   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    1.9948   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -2.2404    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -1.8581    2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -3.7816    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -3.3636    3.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728   -3.2956    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512   -1.0531    2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 13 25  1  0
 25 26  1  0
 25 27  2  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  6  1  0
 27  9  1  0
 24 18  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
 10 49  1  0
 12 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
 41 75  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₄O₁₄

Average Molecular Weight

582.555

Monoisotopic Molecular Weight

582.194855775

IUPAC Name

1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

Traditional Name

naringin dihydrochalcone

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3

InChI Key

CWBZAESOUBENAP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
2'-hydroxy-dihydrochalcone
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Linear 1,3-diarylpropanoid
Cinnamylphenol
Alkyl-phenylketone
Alkyl glycoside
Butyrophenone
Disaccharide
Glycosyl compound
O-glycosyl compound
Phenylketone
Phenoxy compound
Benzoyl
Phenol ether
Resorcinol
Aryl alkyl ketone
Aryl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Fatty acyl
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Organoheterocyclic compound
Polyol
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aldehyde
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-7067 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	-0.02	ALOGPS
logP	0.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	136.72 m³·mol⁻¹	ChemAxon
Polarizability	57.16 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
DeepCCS	[M+H]+	229.664	30932474
DeepCCS	[M-H]-	227.269	30932474
DeepCCS	[M-2H]-	260.213	30932474
DeepCCS	[M+Na]+	235.577	30932474
AllCCS	[M+H]+	227.9	32859911
AllCCS	[M+H-H2O]+	226.8	32859911
AllCCS	[M+NH4]+	228.8	32859911
AllCCS	[M+Na]+	229.0	32859911
AllCCS	[M-H]-	216.4	32859911
AllCCS	[M+Na-2H]-	218.4	32859911
AllCCS	[M+HCOO]-	220.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Naringin dihydrochalcone	CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O	4986.2	Standard polar	33892256
Naringin dihydrochalcone	CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O	4857.3	Standard non polar	33892256
Naringin dihydrochalcone	CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O	5164.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naringin dihydrochalcone GC-MS (TMS_2_17) - 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	¹³C NMR Spectrum (1D, 1000 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	¹H NMR Spectrum (1D, 200 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	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	¹³C NMR Spectrum (1D, 400 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, 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	¹³C NMR Spectrum (1D, 700 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	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	¹³C NMR Spectrum (1D, 900 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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

25070990

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Naringin dihydrochalcone

METLIN ID

Not Available

PubChem Compound

42608892

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 Naringin dihydrochalcone (HMDB0255461)

MOL for HMDB0255461 (Naringin dihydrochalcone)

3D MOL for HMDB0255461 (Naringin dihydrochalcone)

3D SDF for HMDB0255461 (Naringin dihydrochalcone)

3D-SDF for HMDB0255461 (Naringin dihydrochalcone)

PDB for HMDB0255461 (Naringin dihydrochalcone)

3D PDB for HMDB0255461 (Naringin dihydrochalcone)

SMILES for HMDB0255461 (Naringin dihydrochalcone)

INCHI for HMDB0255461 (Naringin dihydrochalcone)

Structure for HMDB0255461 (Naringin dihydrochalcone)

3D Structure for HMDB0255461 (Naringin dihydrochalcone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra