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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:29:27 UTC

Update Date

2021-09-26 23:07:05 UTC

HMDB ID

HMDB0253687

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isorhamnetin-3-O-neohesperidoside

Description

NSC731924 belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. NSC731924 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 ). Isorhamnetin-3-o-neohesperidoside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isorhamnetin-3-O-neohesperidoside 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


  Mrv1533004161508222D          

 44 48  0  0  0  0            999 V2000
   -2.8579   -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
   -1.4289   -2.4750    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 C   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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 10 44  1  0  0  0  0
M  END

HMDB0253687
     RDKit          3D
Isorhamnetin-3-O-neohesperidoside
 76 80  0  0  0  0  0  0  0  0999 V2000
   -0.7687    1.4416    5.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    2.4441    5.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    2.0632    3.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    0.7505    3.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078    0.3854    2.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    1.2784    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    1.0235   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    1.8889   -0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892    1.8645   -2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2081   -1.0140    1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19  7  2  0
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 37 70  1  0
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 40 73  1  0
 41 74  1  0
 42 75  1  0
 44 76  1  0
M  END


  Mrv1533004161508222D          

 44 48  0  0  0  0            999 V2000
   -2.8579   -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
   -1.4289   -2.4750    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
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    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 C   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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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    4.2868   -1.6500    0.0000 O   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 10 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253687

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-14(39-2)12(31)5-10/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3

> <INCHI_KEY>
HDBLGMREZKSBMK-UHFFFAOYSA-N

> <FORMULA>
C28H32O16

> <MOLECULAR_WEIGHT>
624.548

> <EXACT_MASS>
624.16903495

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
59.875096029760584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.7228669189999998

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9569706781530805

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.374921399142737

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999995

> <JCHEM_REFRACTIVITY>
144.6274

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253687
     RDKit          3D
Isorhamnetin-3-O-neohesperidoside
 76 80  0  0  0  0  0  0  0  0999 V2000
   -0.7687    1.4416    5.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    2.4441    5.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    2.0632    3.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    0.7505    3.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078    0.3854    2.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    1.2784    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    1.0235   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    1.8889   -0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892    1.8645   -2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546    2.8145   -2.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159    2.7507   -4.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886    3.6878   -4.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179    1.7531   -4.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    0.7613   -4.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835   -0.1971   -5.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879    0.8481   -2.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -0.0504   -2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -0.9964   -3.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496   -0.0120   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.9481   -0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -2.0801   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -3.1513   -1.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -3.9318   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -5.1128   -2.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -5.9117   -1.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -4.4796   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -5.1547    0.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -3.3246    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177   -3.3273    0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933   -2.0090    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -1.0140    1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -0.0145    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441   -0.1570    1.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    0.3904    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -0.2827   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    1.8343    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    2.0095   -0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    2.3402    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    2.5193    2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    1.3868    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    1.8010   -0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    2.6115    1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    2.9444    2.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    4.2847    3.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452    0.6696    6.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    0.9840    5.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    1.8621    6.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794    0.0316    4.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -0.6248    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7479    3.6072   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999    4.5488   -5.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    1.6808   -5.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -0.9377   -5.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -2.5032    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -3.4177   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114   -5.7262   -2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -4.7474   -3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -5.4695   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -5.1876   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262   -5.2031    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -3.5190    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206   -3.4572   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -1.7097   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -0.2189   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    0.3365    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221   -1.2536   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    0.3739   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -0.2713   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    2.4363    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427    2.5530   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414    3.3219    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    3.4435    2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528    1.5752    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.7566   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    3.3722    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    4.9706    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  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  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  6 42  1  0
 42 43  2  0
 43 44  1  0
 43  3  1  0
 19  7  2  0
 30 21  1  0
 40 32  1  0
 16  9  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
 10 50  1  0
 12 51  1  0
 13 52  1  0
 15 53  1  0
 21 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
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 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 32 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
 41 74  1  0
 42 75  1  0
 44 76  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    6   11   44                                                  
CONECT   11   10   12   34                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   24   33                                                  
CONECT   33   32                                                            
CONECT   34   11   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   36   44                                                  
CONECT   44   43   10                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0253687
HETATM    1  C1  UNL     1      -0.769   1.442   5.934  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.214   2.444   5.050  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.496   2.063   3.726  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.325   0.750   3.333  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.608   0.385   2.013  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.053   1.278   1.073  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.301   1.024  -0.332  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.125   1.889  -0.925  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.489   1.864  -2.161  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.355   2.814  -2.682  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.716   2.751  -4.003  1.00  0.00           C  
HETATM   12  O3  UNL     1      -5.589   3.688  -4.574  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.218   1.753  -4.789  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.335   0.761  -4.313  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.883  -0.197  -5.159  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.988   0.848  -2.976  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.148  -0.050  -2.416  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.656  -0.996  -3.088  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.750  -0.012  -1.037  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.937  -0.948  -0.700  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.409  -2.080  -0.252  1.00  0.00           C  
HETATM   22  O7  UNL     1      -0.560  -3.151  -1.182  1.00  0.00           O  
HETATM   23  C16 UNL     1       0.503  -3.932  -1.401  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.109  -5.113  -2.270  1.00  0.00           C  
HETATM   25  O8  UNL     1      -0.863  -5.912  -1.693  1.00  0.00           O  
HETATM   26  C18 UNL     1       1.055  -4.480  -0.107  1.00  0.00           C  
HETATM   27  O9  UNL     1       0.144  -5.155   0.670  1.00  0.00           O  
HETATM   28  C19 UNL     1       1.619  -3.325   0.646  1.00  0.00           C  
HETATM   29  O10 UNL     1       3.018  -3.327   0.412  1.00  0.00           O  
HETATM   30  C20 UNL     1       0.993  -2.009   0.267  1.00  0.00           C  
HETATM   31  O11 UNL     1       1.208  -1.014   1.173  1.00  0.00           O  
HETATM   32  C21 UNL     1       2.062  -0.014   0.753  1.00  0.00           C  
HETATM   33  O12 UNL     1       3.244  -0.157   1.508  1.00  0.00           O  
HETATM   34  C22 UNL     1       4.322   0.390   0.890  1.00  0.00           C  
HETATM   35  C23 UNL     1       4.835  -0.283  -0.336  1.00  0.00           C  
HETATM   36  C24 UNL     1       4.046   1.834   0.544  1.00  0.00           C  
HETATM   37  O13 UNL     1       4.044   2.009  -0.844  1.00  0.00           O  
HETATM   38  C25 UNL     1       2.782   2.340   1.178  1.00  0.00           C  
HETATM   39  O14 UNL     1       2.997   2.519   2.543  1.00  0.00           O  
HETATM   40  C26 UNL     1       1.616   1.387   0.949  1.00  0.00           C  
HETATM   41  O15 UNL     1       0.998   1.801  -0.244  1.00  0.00           O  
HETATM   42  C27 UNL     1      -2.221   2.611   1.499  1.00  0.00           C  
HETATM   43  C28 UNL     1      -1.936   2.944   2.799  1.00  0.00           C  
HETATM   44  O16 UNL     1      -2.127   4.285   3.149  1.00  0.00           O  
HETATM   45  H1  UNL     1      -1.545   0.670   6.087  1.00  0.00           H  
HETATM   46  H2  UNL     1       0.163   0.984   5.521  1.00  0.00           H  
HETATM   47  H3  UNL     1      -0.485   1.862   6.929  1.00  0.00           H  
HETATM   48  H4  UNL     1      -0.979   0.032   4.044  1.00  0.00           H  
HETATM   49  H5  UNL     1      -1.502  -0.625   1.726  1.00  0.00           H  
HETATM   50  H6  UNL     1      -4.748   3.607  -2.044  1.00  0.00           H  
HETATM   51  H7  UNL     1      -5.300   4.549  -5.005  1.00  0.00           H  
HETATM   52  H8  UNL     1      -4.485   1.681  -5.845  1.00  0.00           H  
HETATM   53  H9  UNL     1      -2.297  -0.938  -5.053  1.00  0.00           H  
HETATM   54  H10 UNL     1      -1.073  -2.503   0.575  1.00  0.00           H  
HETATM   55  H11 UNL     1       1.341  -3.418  -1.922  1.00  0.00           H  
HETATM   56  H12 UNL     1       1.011  -5.726  -2.438  1.00  0.00           H  
HETATM   57  H13 UNL     1      -0.227  -4.747  -3.265  1.00  0.00           H  
HETATM   58  H14 UNL     1      -1.489  -5.469  -1.103  1.00  0.00           H  
HETATM   59  H15 UNL     1       1.860  -5.188  -0.388  1.00  0.00           H  
HETATM   60  H16 UNL     1       0.526  -5.203   1.597  1.00  0.00           H  
HETATM   61  H17 UNL     1       1.502  -3.519   1.727  1.00  0.00           H  
HETATM   62  H18 UNL     1       3.121  -3.457  -0.580  1.00  0.00           H  
HETATM   63  H19 UNL     1       1.606  -1.710  -0.652  1.00  0.00           H  
HETATM   64  H20 UNL     1       2.377  -0.219  -0.282  1.00  0.00           H  
HETATM   65  H21 UNL     1       5.170   0.337   1.646  1.00  0.00           H  
HETATM   66  H22 UNL     1       5.322  -1.254  -0.146  1.00  0.00           H  
HETATM   67  H23 UNL     1       5.696   0.374  -0.696  1.00  0.00           H  
HETATM   68  H24 UNL     1       4.145  -0.271  -1.202  1.00  0.00           H  
HETATM   69  H25 UNL     1       4.890   2.436   0.936  1.00  0.00           H  
HETATM   70  H26 UNL     1       3.243   2.553  -1.094  1.00  0.00           H  
HETATM   71  H27 UNL     1       2.541   3.322   0.746  1.00  0.00           H  
HETATM   72  H28 UNL     1       3.289   3.444   2.756  1.00  0.00           H  
HETATM   73  H29 UNL     1       0.953   1.575   1.815  1.00  0.00           H  
HETATM   74  H30 UNL     1       0.866   2.757  -0.326  1.00  0.00           H  
HETATM   75  H31 UNL     1      -2.570   3.372   0.811  1.00  0.00           H  
HETATM   76  H32 UNL     1      -2.450   4.971   2.501  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   43
CONECT    4    5   48
CONECT    5    6    6   49
CONECT    6    7   42
CONECT    7    8   19   19
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   50
CONECT   11   12   13   13
CONECT   12   51
CONECT   13   14   52
CONECT   14   15   16   16
CONECT   15   53
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21
CONECT   21   22   30   54
CONECT   22   23
CONECT   23   24   26   55
CONECT   24   25   56   57
CONECT   25   58
CONECT   26   27   28   59
CONECT   27   60
CONECT   28   29   30   61
CONECT   29   62
CONECT   30   31   63
CONECT   31   32
CONECT   32   33   40   64
CONECT   33   34
CONECT   34   35   36   65
CONECT   35   66   67   68
CONECT   36   37   38   69
CONECT   37   70
CONECT   38   39   40   71
CONECT   39   72
CONECT   40   41   73
CONECT   41   74
CONECT   42   43   43   75
CONECT   43   44
CONECT   44   76
END

HMDB0253687
     RDKit          3D
Isorhamnetin-3-O-neohesperidoside
 76 80  0  0  0  0  0  0  0  0999 V2000
   -0.7687    1.4416    5.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    2.4441    5.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    2.0632    3.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    0.7505    3.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078    0.3854    2.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    1.2784    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    1.0235   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    1.8889   -0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892    1.8645   -2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546    2.8145   -2.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159    2.7507   -4.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886    3.6878   -4.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179    1.7531   -4.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    0.7613   -4.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835   -0.1971   -5.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879    0.8481   -2.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -0.0504   -2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -0.9964   -3.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496   -0.0120   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.9481   -0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -2.0801   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -3.1513   -1.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -3.9318   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -5.1128   -2.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -5.9117   -1.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -4.4796   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -5.1547    0.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -3.3246    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177   -3.3273    0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933   -2.0090    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -1.0140    1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -0.0145    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441   -0.1570    1.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    0.3904    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -0.2827   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    1.8343    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    2.0095   -0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    2.3402    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    2.5193    2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    1.3868    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    1.8010   -0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    2.6115    1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    2.9444    2.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    4.2847    3.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452    0.6696    6.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    0.9840    5.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    1.8621    6.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794    0.0316    4.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -0.6248    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7479    3.6072   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999    4.5488   -5.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    1.6808   -5.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -0.9377   -5.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -2.5032    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -3.4177   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114   -5.7262   -2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -4.7474   -3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -5.4695   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -5.1876   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262   -5.2031    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -3.5190    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206   -3.4572   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -1.7097   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -0.2189   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    0.3365    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221   -1.2536   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    0.3739   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -0.2713   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    2.4363    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427    2.5530   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414    3.3219    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    3.4435    2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528    1.5752    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.7566   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    3.3722    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    4.9706    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  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  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  6 42  1  0
 42 43  2  0
 43 44  1  0
 43  3  1  0
 19  7  2  0
 30 21  1  0
 40 32  1  0
 16  9  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
 10 50  1  0
 12 51  1  0
 13 52  1  0
 15 53  1  0
 21 54  1  0
 23 55  1  0
 24 56  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₆

Average Molecular Weight

624.548

Monoisotopic Molecular Weight

624.16903495

IUPAC Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-14(39-2)12(31)5-10/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3

InChI Key

HDBLGMREZKSBMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4p-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Ether
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	0.16	ALOGPS
logP	-0.72	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.63 m³·mol⁻¹	ChemAxon
Polarizability	59.88 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	228.033	30932474
DeepCCS	[M-H]-	225.637	30932474
DeepCCS	[M-2H]-	258.658	30932474
DeepCCS	[M+Na]+	233.945	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isorhamnetin-3-O-neohesperidoside	COC1=CC=C(C=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5921.5	Standard polar	33892256
Isorhamnetin-3-O-neohesperidoside	COC1=CC=C(C=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5161.5	Standard non polar	33892256
Isorhamnetin-3-O-neohesperidoside	COC1=CC=C(C=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5652.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isorhamnetin-3-O-neohesperidoside,2TMS,isomer #18	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5357.5	Semi standard non polar	33892256
Isorhamnetin-3-O-neohesperidoside,2TMS,isomer #18	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4680.4	Standard non polar	33892256
Isorhamnetin-3-O-neohesperidoside,2TMS,isomer #18	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	7744.2	Standard polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #19	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5200.6	Semi standard non polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #19	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4684.9	Standard non polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #19	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	7070.5	Standard polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #40	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5250.1	Semi standard non polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #40	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4690.2	Standard non polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #40	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	7131.0	Standard polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #51	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O	5197.9	Semi standard non polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #51	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O	4683.1	Standard non polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #51	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O	7150.2	Standard polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #55	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	5158.1	Semi standard non polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #55	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4677.8	Standard non polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #55	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	7187.3	Standard polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #59	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5184.9	Semi standard non polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #59	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4604.0	Standard non polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #59	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	7065.7	Standard polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #60	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5136.0	Semi standard non polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #60	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4611.2	Standard non polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #60	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	7070.8	Standard polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #61	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5163.9	Semi standard non polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #61	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4613.9	Standard non polar	33892256
Isorhamnetin-3-O-neohesperidoside,3TMS,isomer #61	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	7086.3	Standard polar	33892256
Isorhamnetin-3-O-neohesperidoside,2TBDMS,isomer #18	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5714.4	Semi standard non polar	33892256
Isorhamnetin-3-O-neohesperidoside,2TBDMS,isomer #18	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5064.2	Standard non polar	33892256
Isorhamnetin-3-O-neohesperidoside,2TBDMS,isomer #18	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	7480.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin-3-O-neohesperidoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin-3-O-neohesperidoside 10V, Positive-QTOF	splash10-014i-0009002000-6a774b7dfd6c69ef8e29	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin-3-O-neohesperidoside 20V, Positive-QTOF	splash10-00or-0009009000-25d09e0d73557eefc90b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin-3-O-neohesperidoside 40V, Positive-QTOF	splash10-014i-0009000000-235a2c69093cac80b556	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin-3-O-neohesperidoside 10V, Negative-QTOF	splash10-00di-0000009000-81355b29d595c6990601	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin-3-O-neohesperidoside 20V, Negative-QTOF	splash10-00di-0005009000-b8d264ba70612fbc0c16	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin-3-O-neohesperidoside 40V, Negative-QTOF	splash10-03di-0019001000-ac1cf20fe0e4dc89b502	2021-10-12	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

24204448

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 Isorhamnetin-3-O-neohesperidoside (HMDB0253687)

MOL for HMDB0253687 (Isorhamnetin-3-O-neohesperidoside)

3D MOL for HMDB0253687 (Isorhamnetin-3-O-neohesperidoside)

3D SDF for HMDB0253687 (Isorhamnetin-3-O-neohesperidoside)

3D-SDF for HMDB0253687 (Isorhamnetin-3-O-neohesperidoside)

PDB for HMDB0253687 (Isorhamnetin-3-O-neohesperidoside)

3D PDB for HMDB0253687 (Isorhamnetin-3-O-neohesperidoside)

SMILES for HMDB0253687 (Isorhamnetin-3-O-neohesperidoside)

INCHI for HMDB0253687 (Isorhamnetin-3-O-neohesperidoside)

Structure for HMDB0253687 (Isorhamnetin-3-O-neohesperidoside)

3D Structure for HMDB0253687 (Isorhamnetin-3-O-neohesperidoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra