Hmdb loader

Showing metabocard for Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside) (HMDB0041458)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:08:43 UTC
Update Date2022-03-07 02:57:01 UTC
HMDB IDHMDB0041458
Secondary Accession Numbers
  • HMDB41458
Metabolite Identification
Common NameKaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside)
DescriptionKaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside) belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside) has been detected, but not quantified in, several different foods, such as red onion, garden onion (var.), garden onions (Allium cepa), onion-family vegetables, and green onion. This could make kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside).
Structure
Data?1563863666
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041458 (Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside))


  Mrv0541 05061312412D          

 75 82  0  0  0  0            999 V2000
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   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
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 75 43  1  0  0  0  0
 75 45  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041458 (Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside))

HMDB0041458
     RDKit          3D
Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside)
131138  0  0  0  0  0  0  0  0999 V2000
   11.7695   -1.0654    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3215   -0.7381    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112    0.2014    0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4100    0.2405    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7410    0.7501   -0.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -0.2055   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167    0.2180   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    0.7158   -0.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889    0.5877    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224   -0.4183    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720   -1.5328    1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -2.6563    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -3.7509    2.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595   -3.7762    2.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556   -4.8862    3.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2286   -1.6006    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -0.3875    0.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209    0.5557    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    0.5416    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028    1.5349    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611    1.5371    0.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312    0.6170    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8261    0.5045   -2.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9278    6.7069   -2.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7789    5.4960   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8529    4.5418   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723    2.6126   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    2.6148   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    3.6479   -1.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    1.6116   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    1.6351   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    2.6003   -1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714    1.3413   -2.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676    1.1619   -3.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    2.2892   -3.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931    3.4799   -3.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402   -0.1915   -3.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684   -0.1321   -5.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5411   -0.5346   -2.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734   -1.8735   -2.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2243    1.0275    1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7493    2.3104    1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    0.3614    2.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0010   -0.5047    3.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0041458 (Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside))


  Mrv0541 05061312412D          

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M  END
> <DATABASE_ID>
HMDB0041458

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(OC3=C(OC4=CC(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC(=O)\C=C\C5=CC=C(O)C=C5)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H56O27/c1-17-30(56)35(61)38(64)45(66-17)75-43-37(63)32(58)26(15-50)70-47(43)74-42-34(60)29-23(54)12-22(13-24(29)68-40(42)19-5-9-21(53)10-6-19)67-48-44(72-28(55)11-4-18-2-7-20(52)8-3-18)41(33(59)27(16-51)71-48)73-46-39(65)36(62)31(57)25(14-49)69-46/h2-13,17,25-27,30-33,35-39,41,43-54,56-59,61-65H,14-16H2,1H3/b11-4+

> <INCHI_KEY>
OUYDFTJZSVOQJE-NYYWCZLTSA-N

> <FORMULA>
C48H56O27

> <MOLECULAR_WEIGHT>
1064.942

> <EXACT_MASS>
1064.300896586

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
104.69157736607418

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-1.8737739959999986

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.673587861347201

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.080585200133847

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067042170996

> <JCHEM_POLAR_SURFACE_AREA>
429.8900000000002

> <JCHEM_REFRACTIVITY>
244.2705000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041458 (Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside))

HMDB0041458
     RDKit          3D
Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside)
131138  0  0  0  0  0  0  0  0999 V2000
   11.7695   -1.0654    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3215   -0.7381    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112    0.2014    0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4100    0.2405    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7410    0.7501   -0.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -0.2055   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167    0.2180   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    0.7158   -0.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889    0.5877    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224   -0.4183    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720   -1.5328    1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -2.6563    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -3.7509    2.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595   -3.7762    2.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556   -4.8862    3.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8878   -2.6947    2.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -1.6006    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -0.3875    0.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209    0.5557    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    0.5416    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028    1.5349    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611    1.5371    0.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312    0.6170    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720    1.2755    2.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429    0.3087    3.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0073    0.8153    4.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9722    1.8263    4.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7412   -0.2391    2.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5465    0.7526    1.9012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1384   -1.0354    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1944   -1.6304    0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0407   -3.0074    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0505   -3.6248    1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1944   -3.8822    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4600   -3.6691    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5362   -3.9635    0.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2748   -3.1224   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4757   -3.5279   -1.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1602   -3.6532   -1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0890   -2.9656   -2.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870   -3.6150   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -2.8406   -1.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3737   -0.0516    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040    0.9032   -0.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940    1.1474   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261    0.5045   -2.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539    2.1382   -1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1861    2.8546   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1573    3.8525   -1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3835    4.1125   -2.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3192    5.0768   -3.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9981    5.7490   -2.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9278    6.7069   -2.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7789    5.4960   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8529    4.5418   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723    2.6126   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    2.6148   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    3.6479   -1.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    1.6116   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    1.6351   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    2.6003   -1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714    1.3413   -2.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676    1.1619   -3.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    2.2892   -3.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931    3.4799   -3.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402   -0.1915   -3.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684   -0.1321   -5.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5411   -0.5346   -2.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734   -1.8735   -2.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2243    1.0275    1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7493    2.3104    1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    0.3614    2.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0010   -0.5047    3.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2069   -0.3072    2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    0.5555    2.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3167   -0.1522    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1864   -1.5292    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7868   -1.8465   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7430   -1.6779    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1387   -0.8197    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078   -1.1390   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356   -0.5767   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -2.6437    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -4.5801    2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375   -5.6489    2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598   -2.7277    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498   -0.7895    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -0.3051    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -0.1996    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331   -0.5062    3.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -0.0211    5.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779    1.1312    5.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4682    1.9374    5.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3459   -0.9170    3.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1882    1.6707    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   -1.7809    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1029   -3.2325    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1724   -4.9753    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5594   -2.6179    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5441   -4.3530    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9391   -4.8634    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2247   -2.0374   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0934   -2.7706   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4501   -4.7211   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0392   -2.7544   -2.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719   -4.6485   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803   -2.8507   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249   -0.5514   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682    2.2892   -3.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0172    2.6496   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8900    3.6254   -3.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5028    5.2861   -4.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5793    7.6609   -2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6944    4.3577    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131    3.3839   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707    4.4121   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    1.3135   -4.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7537    2.3178   -3.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3156    2.2061   -4.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678    3.2845   -4.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317   -0.9218   -3.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312   -0.8747   -5.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4427    0.0538   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8595   -2.0003   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    1.1089    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    2.4477    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1170    1.1562    3.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737   -1.2039    3.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2990   -1.2298    3.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9312    1.4178    2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0041458 (Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside))

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2    7   18                                                       
CONECT    3    8   18                                                       
CONECT    4   11   18                                                       
CONECT    5    9   19                                                       
CONECT    6   10   19                                                       
CONECT    7    2   20                                                       
CONECT    8    3   20                                                       
CONECT    9    5   21                                                       
CONECT   10    6   21                                                       
CONECT   11    4   28                                                       
CONECT   12   22   23                                                       
CONECT   13   22   24                                                       
CONECT   14   25   49                                                       
CONECT   15   26   50                                                       
CONECT   16   27   51                                                       
CONECT   17    1   30   66                                                  
CONECT   18    2    3    4                                                  
CONECT   19    5    6   40                                                  
CONECT   20    7    8   52                                                  
CONECT   21    9   10   53                                                  
CONECT   22   12   13   67                                                  
CONECT   23   12   29   54                                                  
CONECT   24   13   29   68                                                  
CONECT   25   14   31   69                                                  
CONECT   26   15   32   70                                                  
CONECT   27   16   33   71                                                  
CONECT   28   11   55   72                                                  
CONECT   29   23   24   34                                                  
CONECT   30   17   35   56                                                  
CONECT   31   25   36   57                                                  
CONECT   32   26   37   58                                                  
CONECT   33   27   41   59                                                  
CONECT   34   29   42   60                                                  
CONECT   35   30   38   61                                                  
CONECT   36   31   39   62                                                  
CONECT   37   32   43   63                                                  
CONECT   38   35   45   64                                                  
CONECT   39   36   46   65                                                  
CONECT   40   19   42   68                                                  
CONECT   41   33   44   73                                                  
CONECT   42   34   40   74                                                  
CONECT   43   37   47   75                                                  
CONECT   44   41   48   72                                                  
CONECT   45   38   66   75                                                  
CONECT   46   39   69   73                                                  
CONECT   47   43   70   74                                                  
CONECT   48   44   67   71                                                  
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   23                                                            
CONECT   55   28                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
CONECT   59   33                                                            
CONECT   60   34                                                            
CONECT   61   35                                                            
CONECT   62   36                                                            
CONECT   63   37                                                            
CONECT   64   38                                                            
CONECT   65   39                                                            
CONECT   66   17   45                                                       
CONECT   67   22   48                                                       
CONECT   68   24   40                                                       
CONECT   69   25   46                                                       
CONECT   70   26   47                                                       
CONECT   71   27   48                                                       
CONECT   72   28   44                                                       
CONECT   73   41   46                                                       
CONECT   74   42   47                                                       
CONECT   75   43   45                                                       
MASTER        0    0    0    0    0    0    0    0   75    0  164    0
END
Download

3D PDB for HMDB0041458 (Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside))

COMPND    HMDB0041458
HETATM    1  C1  UNL     1      11.770  -1.065   0.660  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.322  -0.738   0.959  1.00  0.00           C  
HETATM    3  O1  UNL     1       9.811   0.201   0.078  1.00  0.00           O  
HETATM    4  C3  UNL     1       8.410   0.240   0.319  1.00  0.00           C  
HETATM    5  O2  UNL     1       7.741   0.750  -0.763  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.918  -0.205  -1.382  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.517   0.218  -1.500  1.00  0.00           C  
HETATM    8  O3  UNL     1       5.034   0.716  -0.240  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.689   0.588   0.082  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.122  -0.418   0.773  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.872  -1.533   1.300  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.168  -2.656   1.751  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.785  -3.751   2.309  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.159  -3.776   2.446  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.756  -4.886   3.009  1.00  0.00           O  
HETATM   16  C12 UNL     1       5.888  -2.695   2.018  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.229  -1.601   1.457  1.00  0.00           C  
HETATM   18  O5  UNL     1       1.799  -0.388   0.982  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.021   0.556   0.562  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.356   0.542   0.806  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.203   1.535   0.368  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.561   1.537   0.601  1.00  0.00           O  
HETATM   23  C17 UNL     1      -3.331   0.617   1.289  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.972   1.276   2.372  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.543   0.309   3.158  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.007   0.815   4.496  1.00  0.00           C  
HETATM   27  O8  UNL     1      -5.972   1.826   4.331  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.741  -0.239   2.408  1.00  0.00           C  
HETATM   29  O9  UNL     1      -6.547   0.753   1.901  1.00  0.00           O  
HETATM   30  C21 UNL     1      -5.138  -1.035   1.239  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.194  -1.630   0.589  1.00  0.00           O  
HETATM   32  C22 UNL     1      -6.041  -3.007   0.627  1.00  0.00           C  
HETATM   33  O11 UNL     1      -7.051  -3.625   1.362  1.00  0.00           O  
HETATM   34  C23 UNL     1      -8.194  -3.882   0.654  1.00  0.00           C  
HETATM   35  C24 UNL     1      -9.460  -3.669   1.430  1.00  0.00           C  
HETATM   36  O12 UNL     1     -10.536  -3.963   0.604  1.00  0.00           O  
HETATM   37  C25 UNL     1      -8.275  -3.122  -0.647  1.00  0.00           C  
HETATM   38  O13 UNL     1      -9.476  -3.528  -1.271  1.00  0.00           O  
HETATM   39  C26 UNL     1      -7.160  -3.653  -1.527  1.00  0.00           C  
HETATM   40  O14 UNL     1      -7.089  -2.966  -2.724  1.00  0.00           O  
HETATM   41  C27 UNL     1      -5.887  -3.615  -0.746  1.00  0.00           C  
HETATM   42  O15 UNL     1      -4.962  -2.841  -1.452  1.00  0.00           O  
HETATM   43  C28 UNL     1      -4.374  -0.052   0.391  1.00  0.00           C  
HETATM   44  O16 UNL     1      -5.304   0.903  -0.104  1.00  0.00           O  
HETATM   45  C29 UNL     1      -5.494   1.147  -1.435  1.00  0.00           C  
HETATM   46  O17 UNL     1      -4.826   0.505  -2.264  1.00  0.00           O  
HETATM   47  C30 UNL     1      -6.454   2.138  -1.960  1.00  0.00           C  
HETATM   48  C31 UNL     1      -7.186   2.855  -1.135  1.00  0.00           C  
HETATM   49  C32 UNL     1      -8.157   3.852  -1.517  1.00  0.00           C  
HETATM   50  C33 UNL     1      -8.384   4.112  -2.846  1.00  0.00           C  
HETATM   51  C34 UNL     1      -9.319   5.077  -3.225  1.00  0.00           C  
HETATM   52  C35 UNL     1      -9.998   5.749  -2.235  1.00  0.00           C  
HETATM   53  O18 UNL     1     -10.928   6.707  -2.619  1.00  0.00           O  
HETATM   54  C36 UNL     1      -9.779   5.496  -0.897  1.00  0.00           C  
HETATM   55  C37 UNL     1      -8.853   4.542  -0.539  1.00  0.00           C  
HETATM   56  C38 UNL     1      -0.672   2.613  -0.356  1.00  0.00           C  
HETATM   57  C39 UNL     1       0.676   2.615  -0.588  1.00  0.00           C  
HETATM   58  O19 UNL     1       1.304   3.648  -1.303  1.00  0.00           O  
HETATM   59  C40 UNL     1       1.536   1.612  -0.147  1.00  0.00           C  
HETATM   60  C41 UNL     1       2.873   1.635  -0.391  1.00  0.00           C  
HETATM   61  O20 UNL     1       3.353   2.600  -1.040  1.00  0.00           O  
HETATM   62  O21 UNL     1       5.371   1.341  -2.355  1.00  0.00           O  
HETATM   63  C42 UNL     1       5.968   1.162  -3.571  1.00  0.00           C  
HETATM   64  C43 UNL     1       6.949   2.289  -3.788  1.00  0.00           C  
HETATM   65  O22 UNL     1       6.193   3.480  -3.752  1.00  0.00           O  
HETATM   66  C44 UNL     1       6.540  -0.192  -3.810  1.00  0.00           C  
HETATM   67  O23 UNL     1       7.268  -0.132  -5.022  1.00  0.00           O  
HETATM   68  C45 UNL     1       7.541  -0.535  -2.741  1.00  0.00           C  
HETATM   69  O24 UNL     1       7.873  -1.874  -2.861  1.00  0.00           O  
HETATM   70  C46 UNL     1       8.224   1.027   1.576  1.00  0.00           C  
HETATM   71  O25 UNL     1       8.749   2.310   1.336  1.00  0.00           O  
HETATM   72  C47 UNL     1       8.918   0.361   2.723  1.00  0.00           C  
HETATM   73  O26 UNL     1       8.001  -0.505   3.345  1.00  0.00           O  
HETATM   74  C48 UNL     1      10.207  -0.307   2.396  1.00  0.00           C  
HETATM   75  O27 UNL     1      11.276   0.555   2.649  1.00  0.00           O  
HETATM   76  H1  UNL     1      12.317  -0.152   0.368  1.00  0.00           H  
HETATM   77  H2  UNL     1      12.186  -1.529   1.578  1.00  0.00           H  
HETATM   78  H3  UNL     1      11.787  -1.846  -0.127  1.00  0.00           H  
HETATM   79  H4  UNL     1       9.743  -1.678   0.812  1.00  0.00           H  
HETATM   80  H5  UNL     1       8.139  -0.820   0.470  1.00  0.00           H  
HETATM   81  H6  UNL     1       7.008  -1.139  -0.806  1.00  0.00           H  
HETATM   82  H7  UNL     1       4.836  -0.577  -1.809  1.00  0.00           H  
HETATM   83  H8  UNL     1       2.098  -2.644   1.647  1.00  0.00           H  
HETATM   84  H9  UNL     1       3.182  -4.580   2.635  1.00  0.00           H  
HETATM   85  H10 UNL     1       6.038  -5.649   2.382  1.00  0.00           H  
HETATM   86  H11 UNL     1       6.960  -2.728   2.129  1.00  0.00           H  
HETATM   87  H12 UNL     1       5.850  -0.789   1.180  1.00  0.00           H  
HETATM   88  H13 UNL     1      -0.721  -0.305   1.366  1.00  0.00           H  
HETATM   89  H14 UNL     1      -2.690  -0.200   1.668  1.00  0.00           H  
HETATM   90  H15 UNL     1      -3.833  -0.506   3.319  1.00  0.00           H  
HETATM   91  H16 UNL     1      -5.521  -0.021   5.012  1.00  0.00           H  
HETATM   92  H17 UNL     1      -4.178   1.131   5.151  1.00  0.00           H  
HETATM   93  H18 UNL     1      -6.468   1.937   5.180  1.00  0.00           H  
HETATM   94  H19 UNL     1      -6.346  -0.917   3.019  1.00  0.00           H  
HETATM   95  H20 UNL     1      -6.188   1.671   2.009  1.00  0.00           H  
HETATM   96  H21 UNL     1      -4.412  -1.781   1.630  1.00  0.00           H  
HETATM   97  H22 UNL     1      -5.103  -3.233   1.171  1.00  0.00           H  
HETATM   98  H23 UNL     1      -8.172  -4.975   0.368  1.00  0.00           H  
HETATM   99  H24 UNL     1      -9.559  -2.618   1.778  1.00  0.00           H  
HETATM  100  H25 UNL     1      -9.544  -4.353   2.305  1.00  0.00           H  
HETATM  101  H26 UNL     1     -10.939  -4.863   0.817  1.00  0.00           H  
HETATM  102  H27 UNL     1      -8.225  -2.037  -0.513  1.00  0.00           H  
HETATM  103  H28 UNL     1     -10.093  -2.771  -1.392  1.00  0.00           H  
HETATM  104  H29 UNL     1      -7.450  -4.721  -1.756  1.00  0.00           H  
HETATM  105  H30 UNL     1      -8.039  -2.754  -2.981  1.00  0.00           H  
HETATM  106  H31 UNL     1      -5.472  -4.649  -0.636  1.00  0.00           H  
HETATM  107  H32 UNL     1      -5.180  -2.851  -2.402  1.00  0.00           H  
HETATM  108  H33 UNL     1      -3.825  -0.551  -0.434  1.00  0.00           H  
HETATM  109  H34 UNL     1      -6.568   2.289  -3.022  1.00  0.00           H  
HETATM  110  H35 UNL     1      -7.017   2.650  -0.067  1.00  0.00           H  
HETATM  111  H36 UNL     1      -7.890   3.625  -3.662  1.00  0.00           H  
HETATM  112  H37 UNL     1      -9.503   5.286  -4.251  1.00  0.00           H  
HETATM  113  H38 UNL     1     -10.579   7.661  -2.732  1.00  0.00           H  
HETATM  114  H39 UNL     1     -10.317   6.030  -0.126  1.00  0.00           H  
HETATM  115  H40 UNL     1      -8.694   4.358   0.511  1.00  0.00           H  
HETATM  116  H41 UNL     1      -1.313   3.384  -0.700  1.00  0.00           H  
HETATM  117  H42 UNL     1       0.771   4.412  -1.660  1.00  0.00           H  
HETATM  118  H43 UNL     1       5.166   1.314  -4.353  1.00  0.00           H  
HETATM  119  H44 UNL     1       7.754   2.318  -3.046  1.00  0.00           H  
HETATM  120  H45 UNL     1       7.316   2.206  -4.833  1.00  0.00           H  
HETATM  121  H46 UNL     1       5.268   3.285  -4.083  1.00  0.00           H  
HETATM  122  H47 UNL     1       5.732  -0.922  -3.906  1.00  0.00           H  
HETATM  123  H48 UNL     1       7.031  -0.875  -5.613  1.00  0.00           H  
HETATM  124  H49 UNL     1       8.443   0.054  -2.891  1.00  0.00           H  
HETATM  125  H50 UNL     1       8.860  -2.000  -2.900  1.00  0.00           H  
HETATM  126  H51 UNL     1       7.137   1.109   1.856  1.00  0.00           H  
HETATM  127  H52 UNL     1       8.995   2.448   0.392  1.00  0.00           H  
HETATM  128  H53 UNL     1       9.117   1.156   3.495  1.00  0.00           H  
HETATM  129  H54 UNL     1       8.474  -1.204   3.875  1.00  0.00           H  
HETATM  130  H55 UNL     1      10.299  -1.230   3.011  1.00  0.00           H  
HETATM  131  H56 UNL     1      10.931   1.418   2.966  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3   74   79
CONECT    3    4
CONECT    4    5   70   80
CONECT    5    6
CONECT    6    7   68   81
CONECT    7    8   62   82
CONECT    8    9
CONECT    9   10   10   60
CONECT   10   11   18
CONECT   11   12   12   17
CONECT   12   13   83
CONECT   13   14   14   84
CONECT   14   15   16
CONECT   15   85
CONECT   16   17   17   86
CONECT   17   87
CONECT   18   19
CONECT   19   20   20   59
CONECT   20   21   88
CONECT   21   22   56   56
CONECT   22   23
CONECT   23   24   43   89
CONECT   24   25
CONECT   25   26   28   90
CONECT   26   27   91   92
CONECT   27   93
CONECT   28   29   30   94
CONECT   29   95
CONECT   30   31   43   96
CONECT   31   32
CONECT   32   33   41   97
CONECT   33   34
CONECT   34   35   37   98
CONECT   35   36   99  100
CONECT   36  101
CONECT   37   38   39  102
CONECT   38  103
CONECT   39   40   41  104
CONECT   40  105
CONECT   41   42  106
CONECT   42  107
CONECT   43   44  108
CONECT   44   45
CONECT   45   46   46   47
CONECT   47   48   48  109
CONECT   48   49  110
CONECT   49   50   50   55
CONECT   50   51  111
CONECT   51   52   52  112
CONECT   52   53   54
CONECT   53  113
CONECT   54   55   55  114
CONECT   55  115
CONECT   56   57  116
CONECT   57   58   59   59
CONECT   58  117
CONECT   59   60
CONECT   60   61   61
CONECT   62   63
CONECT   63   64   66  118
CONECT   64   65  119  120
CONECT   65  121
CONECT   66   67   68  122
CONECT   67  123
CONECT   68   69  124
CONECT   69  125
CONECT   70   71   72  126
CONECT   71  127
CONECT   72   73   74  128
CONECT   73  129
CONECT   74   75  130
CONECT   75  131
END
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SMILES for HMDB0041458 (Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside))

CC1OC(OC2C(OC3=C(OC4=CC(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC(=O)\C=C\C5=CC=C(O)C=C5)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0041458 (Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside))

InChI=1S/C48H56O27/c1-17-30(56)35(61)38(64)45(66-17)75-43-37(63)32(58)26(15-50)70-47(43)74-42-34(60)29-23(54)12-22(13-24(29)68-40(42)19-5-9-21(53)10-6-19)67-48-44(72-28(55)11-4-18-2-7-20(52)8-3-18)41(33(59)27(16-51)71-48)73-46-39(65)36(62)31(57)25(14-49)69-46/h2-13,17,25-27,30-33,35-39,41,43-54,56-59,61-65H,14-16H2,1H3/b11-4+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acidHMDB
Chemical FormulaC48H56O27
Average Molecular Weight1064.942
Monoisotopic Molecular Weight1064.300896586
IUPAC Name2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
Traditional Name2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
CC1OC(OC2C(OC3=C(OC4=CC(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC(=O)\C=C\C5=CC=C(O)C=C5)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H56O27/c1-17-30(56)35(61)38(64)45(66-17)75-43-37(63)32(58)26(15-50)70-47(43)74-42-34(60)29-23(54)12-22(13-24(29)68-40(42)19-5-9-21(53)10-6-19)67-48-44(72-28(55)11-4-18-2-7-20(52)8-3-18)41(33(59)27(16-51)71-48)73-46-39(65)36(62)31(57)25(14-49)69-46/h2-13,17,25-27,30-33,35-39,41,43-54,56-59,61-65H,14-16H2,1H3/b11-4+
InChI KeyOUYDFTJZSVOQJE-NYYWCZLTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
  • Flavonoid-7-o-glycoside
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • Coumaric acid ester
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Cinnamic acid or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Phenol
  • Pyranone
  • Pyran
  • Oxane
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Heteroaromatic compound
  • Enoate ester
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Acetal
  • Oxacycle
  • Carboxylic acid derivative
  • Polyol
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Primary alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.07 g/LALOGPS
logP0.54ALOGPS
logP-1.9ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)8.08ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area429.89 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity244.27 m³·mol⁻¹ChemAxon
Polarizability104.69 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+318.94130932474
DeepCCS[M-H]-317.21730932474
DeepCCS[M-2H]-351.2530932474
DeepCCS[M+Na]+325.10430932474
AllCCS[M+H]+290.532859911
AllCCS[M+H-H2O]+291.432859911
AllCCS[M+NH4]+289.732859911
AllCCS[M+Na]+289.432859911
AllCCS[M-H]-272.932859911
AllCCS[M+Na-2H]-278.432859911
AllCCS[M+HCOO]-284.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside) 10V, Positive-QTOFsplash10-000b-6620280927-ba01a7dfd2bd7b7a0bca2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside) 20V, Positive-QTOFsplash10-052s-1550580913-6158aa37976cc58ae8e62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside) 40V, Positive-QTOFsplash10-000b-3751690802-956e536736ad24aebfd12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside) 10V, Negative-QTOFsplash10-03dj-7900020463-9693118faddd976c05b22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside) 20V, Negative-QTOFsplash10-03dj-3900020310-01c7d9e10399672406322017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside) 40V, Negative-QTOFsplash10-03di-1900010101-22b1eacb675742b44da32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside) 10V, Negative-QTOFsplash10-03di-9000000000-63df84ed082aa52cb2a32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside) 20V, Negative-QTOFsplash10-03di-9000000500-0e05a06b0f03a3ea631d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside) 40V, Negative-QTOFsplash10-0udi-0000000900-a01d7e43338488e97fa12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside) 10V, Positive-QTOFsplash10-0a4i-2000000900-b6ab7523842976a2b7422021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside) 20V, Positive-QTOFsplash10-066r-9000000900-98eebb98510cb59580852021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside) 40V, Positive-QTOFsplash10-0a4i-0000000900-5c2c4fc11ca5f4ab7dbb2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021415
KNApSAcK IDC00005926
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753150
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .