Hmdb loader

Showing metabocard for Kaempferol 3-O-sophorotrioside 7-O-sophoroside (HMDB0029264)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:29:17 UTC
Update Date2022-03-07 02:52:05 UTC
HMDB IDHMDB0029264
Secondary Accession Numbers
  • HMDB29264
Metabolite Identification
Common NameKaempferol 3-O-sophorotrioside 7-O-sophoroside
DescriptionKaempferol 3-O-sophorotrioside 7-O-sophoroside 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. Based on a literature review very few articles have been published on Kaempferol 3-O-sophorotrioside 7-O-sophoroside.
Structure
Data?1582753394
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029264 (Kaempferol 3-O-sophorotrioside 7-O-sophoroside)


  Mrv0541 02241223382D          

 76 83  0  0  0  0            999 V2000
    1.4305   -3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4305   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -3.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029264 (Kaempferol 3-O-sophorotrioside 7-O-sophoroside)

HMDB0029264
     RDKit          3D
Kaempferol 3-O-sophorotrioside 7-O-sophoroside
136143  0  0  0  0  0  0  0  0999 V2000
   -0.9042   -1.2492    0.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.5012    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    0.4274    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    0.4841    2.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    1.2533    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    2.5697    2.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    3.0007    2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078    4.2890    3.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0804    4.7720    3.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    2.0355    3.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5022    3.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785    0.6203    2.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483   -0.0589    3.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588    0.5891    1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708    1.2349    0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649    0.4319   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    0.7960   -1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0768    0.3766   -2.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707    0.6332   -4.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7739    0.2413   -5.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3296    1.2180   -3.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3683    0.3707   -3.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6927    1.8477   -1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9263    2.4390   -1.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4895    2.2565    3.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    3.2114    3.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    4.1085    4.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    4.1134    5.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    4.9918    6.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    3.1661    5.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    2.2847    4.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    1.1396    1.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    0.2770    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985    0.2019    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -0.6422   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000   -0.7407   -1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    0.0708   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317    1.2792   -0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8528    2.5297   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7315    3.4183   -0.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    1.5059    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    2.3494    2.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0155    0.2534    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3592    0.5841    0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -0.5548   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4260   -0.9800   -0.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191   -2.3343   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421   -2.8705   -2.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7798   -2.9830   -2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5479   -3.4484   -4.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7990   -3.5548   -4.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455   -4.1098   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8926   -5.3088   -2.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4616   -3.9888   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5473   -4.8867   -0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9785   -2.5761   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563   -1.7114   -0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -1.5065   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -1.4742   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0029264 (Kaempferol 3-O-sophorotrioside 7-O-sophoroside)


  Mrv0541 02241223382D          

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 67 68  1  0  0  0  0
 67 76  1  0  0  0  0
 68 69  1  0  0  0  0
 68 75  1  0  0  0  0
 69 70  1  0  0  0  0
 69 74  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029264

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H60O31/c46-7-17-23(53)29(59)34(64)41(68-17)74-38-31(61)25(55)19(9-48)70-43(38)66-14-5-15(52)22-16(6-14)67-36(12-1-3-13(51)4-2-12)37(28(22)58)73-44-40(33(63)27(57)20(10-49)71-44)76-45-39(32(62)26(56)21(11-50)72-45)75-42-35(65)30(60)24(54)18(8-47)69-42/h1-6,17-21,23-27,29-35,38-57,59-65H,7-11H2

> <INCHI_KEY>
DLZIWIUFISZZLL-UHFFFAOYSA-N

> <FORMULA>
C45H60O31

> <MOLECULAR_WEIGHT>
1096.9393

> <EXACT_MASS>
1096.311855202

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
102.98300715169161

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-7.421845004666666

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.737998792847451

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.10199845016209

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228441182036

> <JCHEM_POLAR_SURFACE_AREA>
502.9700000000002

> <JCHEM_REFRACTIVITY>
236.67890000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029264 (Kaempferol 3-O-sophorotrioside 7-O-sophoroside)

HMDB0029264
     RDKit          3D
Kaempferol 3-O-sophorotrioside 7-O-sophoroside
136143  0  0  0  0  0  0  0  0999 V2000
   -0.9042   -1.2492    0.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.5012    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    0.4274    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    0.4841    2.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    1.2533    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    2.5697    2.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    3.0007    2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078    4.2890    3.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0804    4.7720    3.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    2.0355    3.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5022    3.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785    0.6203    2.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483   -0.0589    3.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588    0.5891    1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708    1.2349    0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649    0.4319   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    0.7960   -1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0768    0.3766   -2.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707    0.6332   -4.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7739    0.2413   -5.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3296    1.2180   -3.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3683    0.3707   -3.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6927    1.8477   -1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9263    2.4390   -1.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5303    0.7142   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1955   -0.4002   -1.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1933   -0.8274   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4530   -0.6716   -0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0004   -1.5947   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4266   -1.8886   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4034   -2.3805    0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2823   -2.8762   -1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6734   -2.8868   -3.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3361   -3.2594   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1567   -3.7111   -1.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9601   -2.1892    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6396   -2.3399    0.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766    1.2472    2.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    2.2565    3.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    3.2114    3.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    4.1085    4.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    4.1134    5.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    4.9918    6.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    3.1661    5.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    2.2847    4.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    1.1396    1.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    0.2770    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985    0.2019    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -0.6422   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000   -0.7407   -1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    0.0708   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317    1.2792   -0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7791    2.1426    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8528    2.5297   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7315    3.4183   -0.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    1.5059    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    2.3494    2.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0155    0.2534    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3592    0.5841    0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -0.5548   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4260   -0.9800   -0.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191   -2.3343   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421   -2.8705   -2.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7798   -2.9830   -2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5479   -3.4484   -4.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7990   -3.5548   -4.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455   -4.1098   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8926   -5.3088   -2.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4616   -3.9888   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5473   -4.8867   -0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9785   -2.5761   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563   -1.7114   -0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -1.5065   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -1.4742   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -2.3013   -1.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -0.5762    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1746   -0.9173    3.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168   -0.4728    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 89  1  0
 19 90  1  0
 20 91  1  0
 21 92  1  0
 22 93  1  0
 23 94  1  0
 24 95  1  0
 25 96  1  0
 27 97  1  0
 29 98  1  0
 30 99  1  0
 30100  1  0
 31101  1  0
 32102  1  0
 33103  1  0
 34104  1  0
 35105  1  0
 36106  1  0
 37107  1  0
 40108  1  0
 41109  1  0
 43110  1  0
 44111  1  0
 45112  1  0
 48113  1  0
 51114  1  0
 53115  1  0
 54116  1  0
 54117  1  0
 55118  1  0
 56119  1  0
 57120  1  0
 58121  1  0
 59122  1  0
 60123  1  0
 62124  1  0
 64125  1  0
 65126  1  0
 65127  1  0
 66128  1  0
 67129  1  0
 68130  1  0
 69131  1  0
 70132  1  0
 71133  1  0
 72134  1  0
 73135  1  0
 75136  1  0
M  END
Download

PDB for HMDB0029264 (Kaempferol 3-O-sophorotrioside 7-O-sophoroside)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.670  -6.159   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.338  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.338  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.670  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.005  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.005  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.340  -6.159   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -6.664  -3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.331   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.331  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.663  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.663  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.997  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.329  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.329  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.997  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.997   0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.331  -3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.004  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.004  -1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.338  -0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.338   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.004   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.004   3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.338   5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.338   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.670   3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.670   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.005   0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.005   3.850   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.998  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.331  -3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -10.665  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.665  -1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.331  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.998  -1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.664  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -9.331   0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -11.997  -0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.331   3.850   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.331   5.390   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -11.997  -3.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -13.334  -3.080   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.340   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.669   0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.998   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.998   3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.669   3.850   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.340   3.080   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.669   5.390   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.340   6.159   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.333   3.850   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.333   0.770   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.669  -0.770   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.664   0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.329   1.540   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.329   3.080   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.664   3.850   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.998   3.080   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -7.998   1.540   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -9.331   3.850   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -10.665   3.080   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -6.664   5.390   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -3.997   3.850   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -3.784   1.540   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       7.998  -1.540   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       7.998  -3.080   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       9.333  -3.850   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      10.665  -3.080   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      10.665  -1.540   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       9.333  -0.770   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      12.000  -0.770   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      13.334  -1.540   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      12.000  -3.850   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       9.333  -5.390   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       6.669  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8   14   31                                                       
CONECT    9   10                                                            
CONECT   10    9   11   20                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14    8   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   11   15   17                                                  
CONECT   17   16                                                            
CONECT   18   12   19                                                       
CONECT   19    3   18   20                                                  
CONECT   20   10   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   26   40                                                  
CONECT   25   26                                                            
CONECT   26   24   25   27                                                  
CONECT   27   26   28   30                                                  
CONECT   28   22   27   29                                                  
CONECT   29   28   44                                                       
CONECT   30   27                                                            
CONECT   31    8   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   38                                                  
CONECT   36   31   35   37                                                  
CONECT   37   36   55                                                       
CONECT   38   35                                                            
CONECT   39   34                                                            
CONECT   40   24   41                                                       
CONECT   41   40                                                            
CONECT   42   33   43                                                       
CONECT   43   42                                                            
CONECT   44   29   45   49                                                  
CONECT   45   44   46   54                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   50                                                  
CONECT   49   44   48                                                       
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   47                                                            
CONECT   53   46                                                            
CONECT   54   45   66                                                       
CONECT   55   37   56   60                                                  
CONECT   56   55   57   65                                                  
CONECT   57   56   58   64                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60   61                                                  
CONECT   60   55   59                                                       
CONECT   61   59   62                                                       
CONECT   62   61                                                            
CONECT   63   58                                                            
CONECT   64   57                                                            
CONECT   65   56                                                            
CONECT   66   54   67   71                                                  
CONECT   67   66   68   76                                                  
CONECT   68   67   69   75                                                  
CONECT   69   68   70   74                                                  
CONECT   70   69   71   72                                                  
CONECT   71   66   70                                                       
CONECT   72   70   73                                                       
CONECT   73   72                                                            
CONECT   74   69                                                            
CONECT   75   68                                                            
CONECT   76   67                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  166    0
END
Download

3D PDB for HMDB0029264 (Kaempferol 3-O-sophorotrioside 7-O-sophoroside)

COMPND    HMDB0029264
HETATM    1  O1  UNL     1      -0.904  -1.249   0.394  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.005  -0.501   0.836  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.291   0.427   1.844  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.595   0.484   2.324  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.540   1.253   1.586  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.656   2.570   2.033  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.918   3.001   2.305  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.808   4.289   3.143  1.00  0.00           C  
HETATM    9  O4  UNL     1      -5.080   4.772   3.448  1.00  0.00           O  
HETATM   10  C6  UNL     1      -4.681   2.036   3.211  1.00  0.00           C  
HETATM   11  O5  UNL     1      -6.000   2.502   3.309  1.00  0.00           O  
HETATM   12  C7  UNL     1      -4.578   0.620   2.757  1.00  0.00           C  
HETATM   13  O6  UNL     1      -3.748  -0.059   3.652  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.859   0.589   1.405  1.00  0.00           C  
HETATM   15  O7  UNL     1      -4.571   1.235   0.434  1.00  0.00           O  
HETATM   16  C9  UNL     1      -5.065   0.432  -0.594  1.00  0.00           C  
HETATM   17  O8  UNL     1      -4.402   0.796  -1.758  1.00  0.00           O  
HETATM   18  C10 UNL     1      -5.077   0.377  -2.910  1.00  0.00           C  
HETATM   19  C11 UNL     1      -4.171   0.633  -4.085  1.00  0.00           C  
HETATM   20  O9  UNL     1      -4.774   0.241  -5.290  1.00  0.00           O  
HETATM   21  C12 UNL     1      -6.330   1.218  -3.099  1.00  0.00           C  
HETATM   22  O10 UNL     1      -7.368   0.371  -3.434  1.00  0.00           O  
HETATM   23  C13 UNL     1      -6.693   1.848  -1.751  1.00  0.00           C  
HETATM   24  O11 UNL     1      -7.926   2.439  -1.735  1.00  0.00           O  
HETATM   25  C14 UNL     1      -6.530   0.714  -0.746  1.00  0.00           C  
HETATM   26  O12 UNL     1      -7.196  -0.400  -1.189  1.00  0.00           O  
HETATM   27  C15 UNL     1      -8.193  -0.827  -0.313  1.00  0.00           C  
HETATM   28  O13 UNL     1      -9.453  -0.672  -0.788  1.00  0.00           O  
HETATM   29  C16 UNL     1     -10.000  -1.595  -1.609  1.00  0.00           C  
HETATM   30  C17 UNL     1     -11.427  -1.889  -1.107  1.00  0.00           C  
HETATM   31  O14 UNL     1     -11.403  -2.381   0.205  1.00  0.00           O  
HETATM   32  C18 UNL     1      -9.282  -2.876  -1.815  1.00  0.00           C  
HETATM   33  O15 UNL     1      -8.673  -2.887  -3.096  1.00  0.00           O  
HETATM   34  C19 UNL     1      -8.336  -3.259  -0.735  1.00  0.00           C  
HETATM   35  O16 UNL     1      -7.157  -3.711  -1.376  1.00  0.00           O  
HETATM   36  C20 UNL     1      -7.960  -2.189   0.226  1.00  0.00           C  
HETATM   37  O17 UNL     1      -6.640  -2.340   0.710  1.00  0.00           O  
HETATM   38  C21 UNL     1       0.677   1.247   2.336  1.00  0.00           C  
HETATM   39  C22 UNL     1       0.489   2.257   3.405  1.00  0.00           C  
HETATM   40  C23 UNL     1       1.489   3.211   3.594  1.00  0.00           C  
HETATM   41  C24 UNL     1       1.394   4.108   4.626  1.00  0.00           C  
HETATM   42  C25 UNL     1       0.338   4.113   5.504  1.00  0.00           C  
HETATM   43  O18 UNL     1       0.196   4.992   6.557  1.00  0.00           O  
HETATM   44  C26 UNL     1      -0.681   3.166   5.338  1.00  0.00           C  
HETATM   45  C27 UNL     1      -0.544   2.285   4.289  1.00  0.00           C  
HETATM   46  O19 UNL     1       1.905   1.140   1.820  1.00  0.00           O  
HETATM   47  C28 UNL     1       2.191   0.277   0.875  1.00  0.00           C  
HETATM   48  C29 UNL     1       3.498   0.202   0.373  1.00  0.00           C  
HETATM   49  C30 UNL     1       3.931  -0.642  -0.594  1.00  0.00           C  
HETATM   50  O20 UNL     1       5.200  -0.741  -1.110  1.00  0.00           O  
HETATM   51  C31 UNL     1       6.319   0.071  -0.924  1.00  0.00           C  
HETATM   52  O21 UNL     1       5.832   1.279  -0.400  1.00  0.00           O  
HETATM   53  C32 UNL     1       6.779   2.143   0.057  1.00  0.00           C  
HETATM   54  C33 UNL     1       7.853   2.530  -0.902  1.00  0.00           C  
HETATM   55  O22 UNL     1       8.731   3.418  -0.291  1.00  0.00           O  
HETATM   56  C34 UNL     1       7.326   1.506   1.337  1.00  0.00           C  
HETATM   57  O23 UNL     1       8.181   2.349   2.020  1.00  0.00           O  
HETATM   58  C35 UNL     1       8.016   0.253   0.954  1.00  0.00           C  
HETATM   59  O24 UNL     1       9.359   0.584   0.693  1.00  0.00           O  
HETATM   60  C36 UNL     1       7.380  -0.555  -0.138  1.00  0.00           C  
HETATM   61  O25 UNL     1       8.426  -0.980  -0.955  1.00  0.00           O  
HETATM   62  C37 UNL     1       8.619  -2.334  -0.918  1.00  0.00           C  
HETATM   63  O26 UNL     1       8.542  -2.871  -2.183  1.00  0.00           O  
HETATM   64  C38 UNL     1       9.780  -2.983  -2.816  1.00  0.00           C  
HETATM   65  C39 UNL     1       9.548  -3.448  -4.250  1.00  0.00           C  
HETATM   66  O27 UNL     1      10.799  -3.555  -4.854  1.00  0.00           O  
HETATM   67  C40 UNL     1      10.545  -4.110  -2.148  1.00  0.00           C  
HETATM   68  O28 UNL     1       9.893  -5.309  -2.517  1.00  0.00           O  
HETATM   69  C41 UNL     1      10.462  -3.989  -0.640  1.00  0.00           C  
HETATM   70  O29 UNL     1       9.547  -4.887  -0.087  1.00  0.00           O  
HETATM   71  C42 UNL     1       9.978  -2.576  -0.272  1.00  0.00           C  
HETATM   72  O30 UNL     1      10.956  -1.711  -0.692  1.00  0.00           O  
HETATM   73  C43 UNL     1       2.931  -1.507  -1.112  1.00  0.00           C  
HETATM   74  C44 UNL     1       1.641  -1.474  -0.659  1.00  0.00           C  
HETATM   75  O31 UNL     1       0.645  -2.301  -1.143  1.00  0.00           O  
HETATM   76  C45 UNL     1       1.260  -0.576   0.344  1.00  0.00           C  
HETATM   77  H1  UNL     1      -2.081   1.383   0.554  1.00  0.00           H  
HETATM   78  H2  UNL     1      -4.523   3.325   1.428  1.00  0.00           H  
HETATM   79  H3  UNL     1      -3.296   4.100   4.088  1.00  0.00           H  
HETATM   80  H4  UNL     1      -3.312   5.048   2.510  1.00  0.00           H  
HETATM   81  H5  UNL     1      -5.184   5.713   3.180  1.00  0.00           H  
HETATM   82  H6  UNL     1      -4.237   2.187   4.242  1.00  0.00           H  
HETATM   83  H7  UNL     1      -6.531   1.761   3.692  1.00  0.00           H  
HETATM   84  H8  UNL     1      -5.527   0.067   2.711  1.00  0.00           H  
HETATM   85  H9  UNL     1      -4.175  -0.917   3.969  1.00  0.00           H  
HETATM   86  H10 UNL     1      -3.717  -0.473   1.108  1.00  0.00           H  
HETATM   87  H11 UNL     1      -4.820  -0.642  -0.401  1.00  0.00           H  
HETATM   88  H12 UNL     1      -5.350  -0.690  -2.907  1.00  0.00           H  
HETATM   89  H13 UNL     1      -3.941   1.712  -4.212  1.00  0.00           H  
HETATM   90  H14 UNL     1      -3.209   0.056  -3.943  1.00  0.00           H  
HETATM   91  H15 UNL     1      -5.507  -0.394  -5.164  1.00  0.00           H  
HETATM   92  H16 UNL     1      -6.218   1.961  -3.904  1.00  0.00           H  
HETATM   93  H17 UNL     1      -8.017   0.904  -3.992  1.00  0.00           H  
HETATM   94  H18 UNL     1      -5.911   2.611  -1.515  1.00  0.00           H  
HETATM   95  H19 UNL     1      -7.899   3.441  -1.752  1.00  0.00           H  
HETATM   96  H20 UNL     1      -7.000   0.998   0.229  1.00  0.00           H  
HETATM   97  H21 UNL     1      -8.133  -0.125   0.584  1.00  0.00           H  
HETATM   98  H22 UNL     1     -10.165  -1.127  -2.622  1.00  0.00           H  
HETATM   99  H23 UNL     1     -12.030  -0.946  -1.071  1.00  0.00           H  
HETATM  100  H24 UNL     1     -11.955  -2.598  -1.773  1.00  0.00           H  
HETATM  101  H25 UNL     1     -12.340  -2.273   0.557  1.00  0.00           H  
HETATM  102  H26 UNL     1     -10.055  -3.699  -1.903  1.00  0.00           H  
HETATM  103  H27 UNL     1      -8.939  -2.068  -3.586  1.00  0.00           H  
HETATM  104  H28 UNL     1      -8.710  -4.178  -0.193  1.00  0.00           H  
HETATM  105  H29 UNL     1      -7.203  -4.681  -1.582  1.00  0.00           H  
HETATM  106  H30 UNL     1      -8.600  -2.313   1.152  1.00  0.00           H  
HETATM  107  H31 UNL     1      -6.529  -1.818   1.557  1.00  0.00           H  
HETATM  108  H32 UNL     1       2.342   3.220   2.899  1.00  0.00           H  
HETATM  109  H33 UNL     1       2.183   4.850   4.765  1.00  0.00           H  
HETATM  110  H34 UNL     1       0.839   5.726   6.801  1.00  0.00           H  
HETATM  111  H35 UNL     1      -1.542   3.132   6.015  1.00  0.00           H  
HETATM  112  H36 UNL     1      -1.337   1.553   4.196  1.00  0.00           H  
HETATM  113  H37 UNL     1       4.184   0.900   0.850  1.00  0.00           H  
HETATM  114  H38 UNL     1       6.640   0.413  -1.967  1.00  0.00           H  
HETATM  115  H39 UNL     1       6.236   3.098   0.323  1.00  0.00           H  
HETATM  116  H40 UNL     1       8.361   1.711  -1.418  1.00  0.00           H  
HETATM  117  H41 UNL     1       7.354   3.124  -1.713  1.00  0.00           H  
HETATM  118  H42 UNL     1       9.494   3.580  -0.904  1.00  0.00           H  
HETATM  119  H43 UNL     1       6.436   1.350   1.991  1.00  0.00           H  
HETATM  120  H44 UNL     1       7.668   2.990   2.583  1.00  0.00           H  
HETATM  121  H45 UNL     1       8.062  -0.391   1.881  1.00  0.00           H  
HETATM  122  H46 UNL     1       9.645   1.346   1.263  1.00  0.00           H  
HETATM  123  H47 UNL     1       6.975  -1.517   0.330  1.00  0.00           H  
HETATM  124  H48 UNL     1       7.843  -2.827  -0.277  1.00  0.00           H  
HETATM  125  H49 UNL     1      10.337  -2.042  -2.889  1.00  0.00           H  
HETATM  126  H50 UNL     1       8.970  -2.679  -4.806  1.00  0.00           H  
HETATM  127  H51 UNL     1       9.090  -4.458  -4.275  1.00  0.00           H  
HETATM  128  H52 UNL     1      11.430  -2.855  -4.604  1.00  0.00           H  
HETATM  129  H53 UNL     1      11.586  -4.102  -2.522  1.00  0.00           H  
HETATM  130  H54 UNL     1       8.946  -5.263  -2.269  1.00  0.00           H  
HETATM  131  H55 UNL     1      11.478  -4.081  -0.219  1.00  0.00           H  
HETATM  132  H56 UNL     1       9.226  -4.470   0.763  1.00  0.00           H  
HETATM  133  H57 UNL     1       9.858  -2.521   0.813  1.00  0.00           H  
HETATM  134  H58 UNL     1      11.598  -1.516   0.033  1.00  0.00           H  
HETATM  135  H59 UNL     1       3.230  -2.204  -1.888  1.00  0.00           H  
HETATM  136  H60 UNL     1       0.839  -2.991  -1.881  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   76
CONECT    3    4   38   38
CONECT    4    5
CONECT    5    6   14   77
CONECT    6    7
CONECT    7    8   10   78
CONECT    8    9   79   80
CONECT    9   81
CONECT   10   11   12   82
CONECT   11   83
CONECT   12   13   14   84
CONECT   13   85
CONECT   14   15   86
CONECT   15   16
CONECT   16   17   25   87
CONECT   17   18
CONECT   18   19   21   88
CONECT   19   20   89   90
CONECT   20   91
CONECT   21   22   23   92
CONECT   22   93
CONECT   23   24   25   94
CONECT   24   95
CONECT   25   26   96
CONECT   26   27
CONECT   27   28   36   97
CONECT   28   29
CONECT   29   30   32   98
CONECT   30   31   99  100
CONECT   31  101
CONECT   32   33   34  102
CONECT   33  103
CONECT   34   35   36  104
CONECT   35  105
CONECT   36   37  106
CONECT   37  107
CONECT   38   39   46
CONECT   39   40   40   45
CONECT   40   41  108
CONECT   41   42   42  109
CONECT   42   43   44
CONECT   43  110
CONECT   44   45   45  111
CONECT   45  112
CONECT   46   47
CONECT   47   48   48   76
CONECT   48   49  113
CONECT   49   50   73   73
CONECT   50   51
CONECT   51   52   60  114
CONECT   52   53
CONECT   53   54   56  115
CONECT   54   55  116  117
CONECT   55  118
CONECT   56   57   58  119
CONECT   57  120
CONECT   58   59   60  121
CONECT   59  122
CONECT   60   61  123
CONECT   61   62
CONECT   62   63   71  124
CONECT   63   64
CONECT   64   65   67  125
CONECT   65   66  126  127
CONECT   66  128
CONECT   67   68   69  129
CONECT   68  130
CONECT   69   70   71  131
CONECT   70  132
CONECT   71   72  133
CONECT   72  134
CONECT   73   74  135
CONECT   74   75   76   76
CONECT   75  136
END
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SMILES for HMDB0029264 (Kaempferol 3-O-sophorotrioside 7-O-sophoroside)

OCC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O
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INCHI for HMDB0029264 (Kaempferol 3-O-sophorotrioside 7-O-sophoroside)

InChI=1S/C45H60O31/c46-7-17-23(53)29(59)34(64)41(68-17)74-38-31(61)25(55)19(9-48)70-43(38)66-14-5-15(52)22-16(6-14)67-36(12-1-3-13(51)4-2-12)37(28(22)58)73-44-40(33(63)27(57)20(10-49)71-44)76-45-39(32(62)26(56)21(11-50)72-45)75-42-35(65)30(60)24(54)18(8-47)69-42/h1-6,17-21,23-27,29-35,38-57,59-65H,7-11H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Kaempferol 3-sophorotrioside 7-sophorosideHMDB
Chemical FormulaC45H60O31
Average Molecular Weight1096.9393
Monoisotopic Molecular Weight1096.311855202
IUPAC Name7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Traditional Name7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C45H60O31/c46-7-17-23(53)29(59)34(64)41(68-17)74-38-31(61)25(55)19(9-48)70-43(38)66-14-5-15(52)22-16(6-14)67-36(12-1-3-13(51)4-2-12)37(28(22)58)73-44-40(33(63)27(57)20(10-49)71-44)76-45-39(32(62)26(56)21(11-50)72-45)75-42-35(65)30(60)24(54)18(8-47)69-42/h1-6,17-21,23-27,29-35,38-57,59-65H,7-11H2
InChI KeyDLZIWIUFISZZLL-UHFFFAOYSA-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
  • Oligosaccharide
  • Flavonoid-3-o-glycoside
  • Flavonoid-7-o-glycoside
  • Hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • Flavone
  • 5-hydroxyflavonoid
  • Phenolic glycoside
  • Chromone
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Pyran
  • Benzenoid
  • Monocyclic benzene moiety
  • Oxane
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Polyol
  • Primary alcohol
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
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 Solubility40.4 g/LALOGPS
logP-1.2ALOGPS
logP-7.4ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.1ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count31ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area502.97 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity236.68 m³·mol⁻¹ChemAxon
Polarizability102.98 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]+306.1230932474
DeepCCS[M-H]-304.28530932474
DeepCCS[M-2H]-338.31730932474
DeepCCS[M+Na]+312.33830932474
AllCCS[M+H]+288.232859911
AllCCS[M+H-H2O]+289.232859911
AllCCS[M+NH4]+287.332859911
AllCCS[M+Na]+287.032859911
AllCCS[M-H]-308.532859911
AllCCS[M+Na-2H]-313.932859911
AllCCS[M+HCOO]-319.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.72 minutes32390414
Predicted by Siyang on May 30, 202215.1726 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.6 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid592.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1503.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid265.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid82.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid244.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid117.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid485.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid471.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1394.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid910.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid210.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1454.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid344.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid473.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate702.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA778.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water619.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-O-sophorotrioside 7-O-sophoroside 10V, Positive-QTOFsplash10-0ar3-6110434905-91331bee5d6369ef810e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-O-sophorotrioside 7-O-sophoroside 20V, Positive-QTOFsplash10-0c01-3230727903-2726e33264375480e12a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-O-sophorotrioside 7-O-sophoroside 40V, Positive-QTOFsplash10-0c01-6441827902-f85b00f910c55e3e21f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-O-sophorotrioside 7-O-sophoroside 10V, Negative-QTOFsplash10-004i-9400024647-0116afb0d23794bc6c5b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-O-sophorotrioside 7-O-sophoroside 20V, Negative-QTOFsplash10-004i-8901343605-dd15bf922545eda8be712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-O-sophorotrioside 7-O-sophoroside 40V, Negative-QTOFsplash10-004i-3912203203-f76950583fe78c0129422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-O-sophorotrioside 7-O-sophoroside 10V, Positive-QTOFsplash10-03di-2000009000-7c39aa4976aa774d06362021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-O-sophorotrioside 7-O-sophoroside 20V, Positive-QTOFsplash10-03dk-9000009000-aa251b696cd62ff6374f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-O-sophorotrioside 7-O-sophoroside 40V, Positive-QTOFsplash10-03di-0000009000-0107d61688e5f0ce4c2d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-O-sophorotrioside 7-O-sophoroside 10V, Negative-QTOFsplash10-0002-9000000000-4ca601745b209cd10b492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-O-sophorotrioside 7-O-sophoroside 20V, Negative-QTOFsplash10-052b-9000005000-243f633709490269330f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-O-sophorotrioside 7-O-sophoroside 40V, Negative-QTOFsplash10-0a4i-1000009000-dfde8ad6ae1c3e55dc0c2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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 ID342
FooDB IDFDB000180
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750833
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 ReferencesNot Available