Hmdb loader

Showing metabocard for Yamogenintetroside B (HMDB0033674)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:25:37 UTC
Update Date2022-03-07 02:53:49 UTC
HMDB IDHMDB0033674
Secondary Accession Numbers
  • HMDB33674
Metabolite Identification
Common NameYamogenintetroside B
Description4'-O-Methylglabridin, also known as ethyl DL-methionate or methionine ethyl ester, belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Thus, 4'-O-methylglabridin is considered to be a flavonoid lipid molecule. 4'-O-Methylglabridin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 4'-O-Methylglabridin has been detected, but not quantified in, herbs and spices and tea. This could make 4'-O-methylglabridin a potential biomarker for the consumption of these foods.
Structure
Data?1563862443
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033674 (Yamogenintetroside B)


  Mrv0541 02241208342D          

 74 82  0  0  0  0            999 V2000
    5.5993    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494   -0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -0.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4265   -1.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7621   -1.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828   -1.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 73 74  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033674 (Yamogenintetroside B)

HMDB0242549
     RDKit          3D
Methylprotodioscin
160168  0  0  0  0  0  0  0  0999 V2000
    7.5939    3.4516   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    2.7531   -0.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840    1.4757   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708    0.5112    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6914    0.3853   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6969   -0.7256   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2893   -0.4498    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6409   -0.8689   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6422   -1.7283   -1.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6825   -1.6738   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9014   -1.3777   -1.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8010   -0.9465   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9730   -0.2473   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2386   -2.0128    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0172   -3.0018    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9373   -3.6546    0.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838    0.9950   -1.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9169   -0.0196   -2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2148    2.7783    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4777    2.9190    1.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5251    0.6567    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -0.1787   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873   -1.5612    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304    0.4446   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    1.8894    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    2.2991    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    1.7389   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3477    1.3180    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0033674 (Yamogenintetroside B)


  Mrv0541 02241208342D          

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M  END
> <DATABASE_ID>
HMDB0033674

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3

> <INCHI_KEY>
HSSJYSJXBOCKQM-UHFFFAOYSA-N

> <FORMULA>
C52H86O22

> <MOLECULAR_WEIGHT>
1063.226

> <EXACT_MASS>
1062.561074436

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
114.9951352021773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-0.580794264

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.187255320327258

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751489801047919

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772987566265

> <JCHEM_POLAR_SURFACE_AREA>
335.06

> <JCHEM_REFRACTIVITY>
255.09300000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033674 (Yamogenintetroside B)

HMDB0242549
     RDKit          3D
Methylprotodioscin
160168  0  0  0  0  0  0  0  0999 V2000
    7.5939    3.4516   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    2.7531   -0.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840    1.4757   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708    0.5112    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6914    0.3853   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6969   -0.7256   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2893   -0.4498    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6409   -0.8689   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0464    2.0869   -1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2130    4.3333   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6064    5.4810   -1.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8632    4.1201    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9730    4.2910    1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2148    2.7783    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4777    2.9190    1.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -0.0164    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251    0.6567    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -0.1787   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873   -1.5612    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304    0.4446   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    1.8894    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    2.2991    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    1.7389   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    3.0012   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    0.8702    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    1.3180    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6560    3.6951   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9443    3.4552   -3.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6318    2.0099   -2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6182    1.1166   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6622    2.4057   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3090    4.4948   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5677    5.4615   -2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1504    4.9285    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6157    4.5403    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8723    1.9265    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7878    3.6290    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -1.0209    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954    0.5949    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    1.6435    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    0.7405    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -1.5550    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996   -1.8398    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   -2.3444   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -0.1097    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    2.0559    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    2.5121   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.8257    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    3.3859    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    3.5285   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097    2.7889   -1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    3.6900   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.0861    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177    0.4546    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8770    2.3190    2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    3.3645    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538    2.8903    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END
Download

PDB for HMDB0033674 (Yamogenintetroside B)

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      10.452   2.293   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.546   1.046   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.172  -0.361   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.705  -0.522   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.331  -1.929   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.863  -2.090   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.489  -3.497   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.021  -3.656   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.647  -5.065   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.016   1.208   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.390   2.614   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.858   2.776   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.179   4.282   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.642   4.757   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.918   4.716   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.392   3.251   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.489   2.006   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.895  -3.014   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.427  -3.173   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.053  -4.580   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.583  -4.742   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.209  -6.148   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.858   1.236   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.392   0.758   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.489  -0.486   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.024  -0.012   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.148  -5.827   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.977   0.758   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.977  -0.781   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.309  -0.012   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.644  -0.781   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.644  -2.321   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.309  -3.091   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.977  -2.321   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.643  -3.091   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.689  -2.321   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.689  -0.781   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.643  -0.012   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.643   1.528   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.689   2.298   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.024   1.528   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.185   3.061   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.979  -3.091   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.311  -2.321   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.645  -3.091   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -9.980  -2.321   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.312  -3.091   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -11.312  -4.631   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.309   1.528   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.644   2.298   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.644   3.838   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.309   4.608   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.311   2.298   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.979   1.528   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.979  -0.012   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -7.311  -0.781   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.645  -0.012   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -8.645   1.528   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -8.645   4.608   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.311   3.838   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.979   4.608   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -5.979   6.148   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -9.980  -0.781   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -11.312  -0.012   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -12.646  -0.781   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -12.646  -2.321   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -13.979  -3.091   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -13.979  -4.631   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -13.979   1.528   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0     -13.979  -0.012   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -15.313  -0.781   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0     -16.647  -0.012   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0     -15.313  -2.321   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0     -16.647  -3.091   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    2   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16   23                                             
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   12   15   17                                                  
CONECT   17   16   24   41                                                  
CONECT   18   19                                                            
CONECT   19    5   18   20                                                  
CONECT   20   19   21   27                                                  
CONECT   21    7   20   22                                                  
CONECT   22   21                                                            
CONECT   23   12   24                                                       
CONECT   24   17   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   37   41                                                  
CONECT   27   20                                                            
CONECT   28   29                                                            
CONECT   29   28   30   34   38                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   29   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   26   36   38                                                  
CONECT   38   29   37   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   17   26   40   42                                             
CONECT   42   41                                                            
CONECT   43   32   44                                                       
CONECT   44   43   45   56                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   63                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   49   51   54                                                  
CONECT   51   50   52   61                                                  
CONECT   52   51                                                            
CONECT   53   54   60                                                       
CONECT   54   50   53   55                                                  
CONECT   55   54   56                                                       
CONECT   56   44   55   57                                                  
CONECT   57   56   58   63                                                  
CONECT   58   57                                                            
CONECT   59   60                                                            
CONECT   60   53   59   61                                                  
CONECT   61   51   60   62                                                  
CONECT   62   61                                                            
CONECT   63   46   57   64                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   73                                                  
CONECT   68   67                                                            
CONECT   69   70                                                            
CONECT   70   65   69   71                                                  
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   67   71   74                                                  
CONECT   74   73                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  164    0
END
Download

3D PDB for HMDB0033674 (Yamogenintetroside B)

COMPND    HMDB0033674
HETATM    1  C1  UNL     1       7.456   0.674   1.825  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.660  -0.344   1.402  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.343  -0.290   0.074  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.532  -0.357  -0.842  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.213  -1.694  -0.539  1.00  0.00           C  
HETATM    6  C5  UNL     1       9.374  -1.901  -1.439  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.974  -1.899  -2.906  1.00  0.00           C  
HETATM    8  C7  UNL     1      10.470  -0.919  -1.241  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.943  -1.005   0.067  1.00  0.00           O  
HETATM   10  C8  UNL     1      12.046  -0.169   0.291  1.00  0.00           C  
HETATM   11  O3  UNL     1      13.103  -0.950   0.738  1.00  0.00           O  
HETATM   12  C9  UNL     1      14.310  -0.302   0.732  1.00  0.00           C  
HETATM   13  C10 UNL     1      14.812   0.009  -0.654  1.00  0.00           C  
HETATM   14  O4  UNL     1      14.954  -1.186  -1.334  1.00  0.00           O  
HETATM   15  C11 UNL     1      14.308   0.917   1.635  1.00  0.00           C  
HETATM   16  O5  UNL     1      15.366   1.734   1.224  1.00  0.00           O  
HETATM   17  C12 UNL     1      13.049   1.702   1.531  1.00  0.00           C  
HETATM   18  O6  UNL     1      12.866   2.355   2.778  1.00  0.00           O  
HETATM   19  C13 UNL     1      11.791   0.921   1.285  1.00  0.00           C  
HETATM   20  O7  UNL     1      10.847   1.831   0.756  1.00  0.00           O  
HETATM   21  O8  UNL     1       5.512  -1.404  -0.270  1.00  0.00           O  
HETATM   22  C14 UNL     1       4.383  -1.156   0.516  1.00  0.00           C  
HETATM   23  C15 UNL     1       3.152  -1.853   0.055  1.00  0.00           C  
HETATM   24  C16 UNL     1       2.336  -0.802  -0.621  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.849  -0.982  -0.437  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.437  -2.339  -0.982  1.00  0.00           C  
HETATM   27  C19 UNL     1      -0.770  -2.862  -0.301  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.456  -2.240   0.601  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.676  -2.872   1.231  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.689  -1.748   1.499  1.00  0.00           C  
HETATM   31  O9  UNL     1      -4.107  -1.164   0.366  1.00  0.00           O  
HETATM   32  C23 UNL     1      -5.358  -1.265  -0.134  1.00  0.00           C  
HETATM   33  O10 UNL     1      -5.389  -1.994  -1.327  1.00  0.00           O  
HETATM   34  C24 UNL     1      -6.652  -2.065  -1.886  1.00  0.00           C  
HETATM   35  C25 UNL     1      -7.658  -2.788  -1.053  1.00  0.00           C  
HETATM   36  O11 UNL     1      -7.278  -4.124  -0.832  1.00  0.00           O  
HETATM   37  C26 UNL     1      -7.175  -0.714  -2.287  1.00  0.00           C  
HETATM   38  O12 UNL     1      -8.385  -0.377  -1.702  1.00  0.00           O  
HETATM   39  C27 UNL     1      -9.343  -0.081  -2.694  1.00  0.00           C  
HETATM   40  O13 UNL     1     -10.388  -0.974  -2.529  1.00  0.00           O  
HETATM   41  C28 UNL     1     -11.106  -0.598  -1.395  1.00  0.00           C  
HETATM   42  C29 UNL     1     -11.955  -1.730  -0.883  1.00  0.00           C  
HETATM   43  C30 UNL     1     -12.001   0.592  -1.692  1.00  0.00           C  
HETATM   44  O14 UNL     1     -13.270   0.227  -2.122  1.00  0.00           O  
HETATM   45  C31 UNL     1     -11.349   1.441  -2.781  1.00  0.00           C  
HETATM   46  O15 UNL     1     -11.791   1.006  -4.019  1.00  0.00           O  
HETATM   47  C32 UNL     1      -9.847   1.316  -2.637  1.00  0.00           C  
HETATM   48  O16 UNL     1      -9.298   2.036  -3.714  1.00  0.00           O  
HETATM   49  C33 UNL     1      -6.175   0.326  -1.806  1.00  0.00           C  
HETATM   50  O17 UNL     1      -4.988   0.216  -2.490  1.00  0.00           O  
HETATM   51  C34 UNL     1      -6.006   0.099  -0.300  1.00  0.00           C  
HETATM   52  O18 UNL     1      -7.241   0.228   0.287  1.00  0.00           O  
HETATM   53  C35 UNL     1      -7.334   1.321   1.152  1.00  0.00           C  
HETATM   54  O19 UNL     1      -8.262   2.238   0.695  1.00  0.00           O  
HETATM   55  C36 UNL     1      -8.312   3.310   1.583  1.00  0.00           C  
HETATM   56  C37 UNL     1      -6.997   4.052   1.675  1.00  0.00           C  
HETATM   57  C38 UNL     1      -8.789   2.902   2.961  1.00  0.00           C  
HETATM   58  O20 UNL     1      -7.929   3.325   3.961  1.00  0.00           O  
HETATM   59  C39 UNL     1      -8.904   1.393   3.043  1.00  0.00           C  
HETATM   60  O21 UNL     1      -9.977   1.045   2.220  1.00  0.00           O  
HETATM   61  C40 UNL     1      -7.610   0.798   2.537  1.00  0.00           C  
HETATM   62  O22 UNL     1      -7.635  -0.597   2.582  1.00  0.00           O  
HETATM   63  C41 UNL     1      -3.109  -0.779   2.500  1.00  0.00           C  
HETATM   64  C42 UNL     1      -1.613  -0.780   2.469  1.00  0.00           C  
HETATM   65  C43 UNL     1      -1.068  -0.851   1.075  1.00  0.00           C  
HETATM   66  C44 UNL     1      -1.623   0.249   0.251  1.00  0.00           C  
HETATM   67  C45 UNL     1       0.454  -0.909   1.013  1.00  0.00           C  
HETATM   68  C46 UNL     1       1.162   0.176   1.710  1.00  0.00           C  
HETATM   69  C47 UNL     1       1.911   1.144   0.893  1.00  0.00           C  
HETATM   70  C48 UNL     1       2.804   0.550  -0.183  1.00  0.00           C  
HETATM   71  C49 UNL     1       2.619   1.465  -1.373  1.00  0.00           C  
HETATM   72  C50 UNL     1       4.139   0.355   0.341  1.00  0.00           C  
HETATM   73  C51 UNL     1       5.368   0.830  -0.248  1.00  0.00           C  
HETATM   74  C52 UNL     1       5.484   1.174  -1.686  1.00  0.00           C  
HETATM   75  H1  UNL     1       8.434   0.737   1.308  1.00  0.00           H  
HETATM   76  H2  UNL     1       6.939   1.640   1.907  1.00  0.00           H  
HETATM   77  H3  UNL     1       7.742   0.436   2.901  1.00  0.00           H  
HETATM   78  H4  UNL     1       7.150  -0.492  -1.878  1.00  0.00           H  
HETATM   79  H5  UNL     1       8.276   0.414  -0.696  1.00  0.00           H  
HETATM   80  H6  UNL     1       8.482  -1.657   0.535  1.00  0.00           H  
HETATM   81  H7  UNL     1       7.486  -2.529  -0.659  1.00  0.00           H  
HETATM   82  H8  UNL     1       9.820  -2.924  -1.219  1.00  0.00           H  
HETATM   83  H9  UNL     1       8.091  -2.496  -3.120  1.00  0.00           H  
HETATM   84  H10 UNL     1       9.828  -2.314  -3.473  1.00  0.00           H  
HETATM   85  H11 UNL     1       8.862  -0.845  -3.276  1.00  0.00           H  
HETATM   86  H12 UNL     1      10.139   0.151  -1.397  1.00  0.00           H  
HETATM   87  H13 UNL     1      11.301  -1.034  -1.977  1.00  0.00           H  
HETATM   88  H14 UNL     1      12.247   0.337  -0.688  1.00  0.00           H  
HETATM   89  H15 UNL     1      15.068  -0.991   1.192  1.00  0.00           H  
HETATM   90  H16 UNL     1      14.183   0.749  -1.191  1.00  0.00           H  
HETATM   91  H17 UNL     1      15.840   0.430  -0.542  1.00  0.00           H  
HETATM   92  H18 UNL     1      14.210  -1.349  -1.978  1.00  0.00           H  
HETATM   93  H19 UNL     1      14.520   0.604   2.681  1.00  0.00           H  
HETATM   94  H20 UNL     1      15.707   2.194   2.029  1.00  0.00           H  
HETATM   95  H21 UNL     1      13.106   2.492   0.725  1.00  0.00           H  
HETATM   96  H22 UNL     1      13.552   2.083   3.407  1.00  0.00           H  
HETATM   97  H23 UNL     1      11.336   0.561   2.235  1.00  0.00           H  
HETATM   98  H24 UNL     1      10.607   2.504   1.457  1.00  0.00           H  
HETATM   99  H25 UNL     1       4.648  -1.436   1.535  1.00  0.00           H  
HETATM  100  H26 UNL     1       3.434  -2.688  -0.642  1.00  0.00           H  
HETATM  101  H27 UNL     1       2.660  -2.318   0.920  1.00  0.00           H  
HETATM  102  H28 UNL     1       2.492  -0.962  -1.734  1.00  0.00           H  
HETATM  103  H29 UNL     1       0.358  -0.235  -1.090  1.00  0.00           H  
HETATM  104  H30 UNL     1       1.312  -3.029  -0.779  1.00  0.00           H  
HETATM  105  H31 UNL     1       0.352  -2.259  -2.069  1.00  0.00           H  
HETATM  106  H32 UNL     1      -1.095  -3.857  -0.593  1.00  0.00           H  
HETATM  107  H33 UNL     1      -2.427  -3.425   2.155  1.00  0.00           H  
HETATM  108  H34 UNL     1      -3.140  -3.562   0.519  1.00  0.00           H  
HETATM  109  H35 UNL     1      -4.532  -2.268   1.990  1.00  0.00           H  
HETATM  110  H36 UNL     1      -5.999  -1.847   0.560  1.00  0.00           H  
HETATM  111  H37 UNL     1      -6.582  -2.665  -2.855  1.00  0.00           H  
HETATM  112  H38 UNL     1      -7.874  -2.337  -0.095  1.00  0.00           H  
HETATM  113  H39 UNL     1      -8.641  -2.867  -1.603  1.00  0.00           H  
HETATM  114  H40 UNL     1      -6.961  -4.184   0.102  1.00  0.00           H  
HETATM  115  H41 UNL     1      -7.281  -0.656  -3.401  1.00  0.00           H  
HETATM  116  H42 UNL     1      -8.885  -0.234  -3.711  1.00  0.00           H  
HETATM  117  H43 UNL     1     -10.413  -0.317  -0.568  1.00  0.00           H  
HETATM  118  H44 UNL     1     -12.638  -2.135  -1.655  1.00  0.00           H  
HETATM  119  H45 UNL     1     -11.329  -2.517  -0.412  1.00  0.00           H  
HETATM  120  H46 UNL     1     -12.599  -1.345  -0.056  1.00  0.00           H  
HETATM  121  H47 UNL     1     -12.101   1.254  -0.806  1.00  0.00           H  
HETATM  122  H48 UNL     1     -13.844  -0.134  -1.415  1.00  0.00           H  
HETATM  123  H49 UNL     1     -11.676   2.485  -2.642  1.00  0.00           H  
HETATM  124  H50 UNL     1     -11.725   0.021  -4.140  1.00  0.00           H  
HETATM  125  H51 UNL     1      -9.540   1.883  -1.729  1.00  0.00           H  
HETATM  126  H52 UNL     1      -9.306   1.525  -4.554  1.00  0.00           H  
HETATM  127  H53 UNL     1      -6.591   1.340  -2.002  1.00  0.00           H  
HETATM  128  H54 UNL     1      -5.196   0.340  -3.466  1.00  0.00           H  
HETATM  129  H55 UNL     1      -5.370   0.918   0.123  1.00  0.00           H  
HETATM  130  H56 UNL     1      -6.333   1.815   1.110  1.00  0.00           H  
HETATM  131  H57 UNL     1      -9.071   4.062   1.175  1.00  0.00           H  
HETATM  132  H58 UNL     1      -7.216   5.138   1.902  1.00  0.00           H  
HETATM  133  H59 UNL     1      -6.443   4.025   0.711  1.00  0.00           H  
HETATM  134  H60 UNL     1      -6.383   3.684   2.515  1.00  0.00           H  
HETATM  135  H61 UNL     1      -9.775   3.380   3.191  1.00  0.00           H  
HETATM  136  H62 UNL     1      -8.208   3.037   4.859  1.00  0.00           H  
HETATM  137  H63 UNL     1      -9.043   1.103   4.104  1.00  0.00           H  
HETATM  138  H64 UNL     1     -10.458   1.828   1.857  1.00  0.00           H  
HETATM  139  H65 UNL     1      -6.804   1.154   3.238  1.00  0.00           H  
HETATM  140  H66 UNL     1      -8.466  -0.960   2.175  1.00  0.00           H  
HETATM  141  H67 UNL     1      -3.563   0.205   2.257  1.00  0.00           H  
HETATM  142  H68 UNL     1      -3.501  -1.025   3.522  1.00  0.00           H  
HETATM  143  H69 UNL     1      -1.259  -1.644   3.090  1.00  0.00           H  
HETATM  144  H70 UNL     1      -1.317   0.178   3.006  1.00  0.00           H  
HETATM  145  H71 UNL     1      -0.849   1.018  -0.033  1.00  0.00           H  
HETATM  146  H72 UNL     1      -2.413   0.873   0.718  1.00  0.00           H  
HETATM  147  H73 UNL     1      -1.927  -0.162  -0.756  1.00  0.00           H  
HETATM  148  H74 UNL     1       0.726  -1.881   1.473  1.00  0.00           H  
HETATM  149  H75 UNL     1       1.875  -0.232   2.490  1.00  0.00           H  
HETATM  150  H76 UNL     1       0.437   0.766   2.323  1.00  0.00           H  
HETATM  151  H77 UNL     1       1.244   1.956   0.510  1.00  0.00           H  
HETATM  152  H78 UNL     1       2.607   1.711   1.582  1.00  0.00           H  
HETATM  153  H79 UNL     1       2.986   1.063  -2.313  1.00  0.00           H  
HETATM  154  H80 UNL     1       2.880   2.487  -1.103  1.00  0.00           H  
HETATM  155  H81 UNL     1       1.491   1.510  -1.527  1.00  0.00           H  
HETATM  156  H82 UNL     1       4.153   0.720   1.426  1.00  0.00           H  
HETATM  157  H83 UNL     1       5.762   1.739   0.304  1.00  0.00           H  
HETATM  158  H84 UNL     1       5.279   0.390  -2.406  1.00  0.00           H  
HETATM  159  H85 UNL     1       5.052   2.180  -1.951  1.00  0.00           H  
HETATM  160  H86 UNL     1       6.592   1.410  -1.839  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3
CONECT    3    4   21   73
CONECT    4    5   78   79
CONECT    5    6   80   81
CONECT    6    7    8   82
CONECT    7   83   84   85
CONECT    8    9   86   87
CONECT    9   10
CONECT   10   11   19   88
CONECT   11   12
CONECT   12   13   15   89
CONECT   13   14   90   91
CONECT   14   92
CONECT   15   16   17   93
CONECT   16   94
CONECT   17   18   19   95
CONECT   18   96
CONECT   19   20   97
CONECT   20   98
CONECT   21   22
CONECT   22   23   72   99
CONECT   23   24  100  101
CONECT   24   25   70  102
CONECT   25   26   67  103
CONECT   26   27  104  105
CONECT   27   28   28  106
CONECT   28   29   65
CONECT   29   30  107  108
CONECT   30   31   63  109
CONECT   31   32
CONECT   32   33   51  110
CONECT   33   34
CONECT   34   35   37  111
CONECT   35   36  112  113
CONECT   36  114
CONECT   37   38   49  115
CONECT   38   39
CONECT   39   40   47  116
CONECT   40   41
CONECT   41   42   43  117
CONECT   42  118  119  120
CONECT   43   44   45  121
CONECT   44  122
CONECT   45   46   47  123
CONECT   46  124
CONECT   47   48  125
CONECT   48  126
CONECT   49   50   51  127
CONECT   50  128
CONECT   51   52  129
CONECT   52   53
CONECT   53   54   61  130
CONECT   54   55
CONECT   55   56   57  131
CONECT   56  132  133  134
CONECT   57   58   59  135
CONECT   58  136
CONECT   59   60   61  137
CONECT   60  138
CONECT   61   62  139
CONECT   62  140
CONECT   63   64  141  142
CONECT   64   65  143  144
CONECT   65   66   67
CONECT   66  145  146  147
CONECT   67   68  148
CONECT   68   69  149  150
CONECT   69   70  151  152
CONECT   70   71   72
CONECT   71  153  154  155
CONECT   72   73  156
CONECT   73   74  157
CONECT   74  158  159  160
END
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SMILES for HMDB0033674 (Yamogenintetroside B)

COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O
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INCHI for HMDB0033674 (Yamogenintetroside B)

InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ethyl DL-methionateHMDB
Ethyl L-methionateHMDB
Methionine ethyl esterHMDB
Methyl protodioscinMeSH, HMDB
MPD CPDMeSH, HMDB
MethylprotodioscinMeSH
Chemical FormulaC52H86O22
Average Molecular Weight1063.226
Monoisotopic Molecular Weight1062.561074436
IUPAC Name2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number60478-70-8
SMILES
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O
InChI Identifier
InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3
InChI KeyHSSJYSJXBOCKQM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassPyranoisoflavonoids
Direct ParentPyranoisoflavonoids
Alternative Parents
Substituents
  • Pyranoisoflavonoid
  • 4p-methoxyisoflavonoid
  • Isoflavanol
  • Hydroxyisoflavonoid
  • Isoflavan
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Benzopyran
  • Methoxyphenol
  • Chromane
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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 Solubility0.47 g/LALOGPS
logP0.28ALOGPS
logP-0.58ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area335.06 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity255.09 m³·mol⁻¹ChemAxon
Polarizability115 ųChemAxon
Number of Rings9ChemAxon
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]+314.12130932474
DeepCCS[M-H]-311.93730932474
DeepCCS[M-2H]-345.88630932474
DeepCCS[M+Na]+320.3330932474
AllCCS[M+H]+310.032859911
AllCCS[M+H-H2O]+310.532859911
AllCCS[M+NH4]+309.532859911
AllCCS[M+Na]+309.332859911
AllCCS[M-H]-290.432859911
AllCCS[M+Na-2H]-296.832859911
AllCCS[M+HCOO]-303.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 10V, Positive-QTOFsplash10-0002-6110244694-15b484e6ad08e93317bd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 20V, Positive-QTOFsplash10-05mk-1221334941-501a6e6e5dd2e98ba8832015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 40V, Positive-QTOFsplash10-0671-3213224921-00ac11e2db0f0c180bf02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 10V, Positive-QTOFsplash10-0002-6110244694-15b484e6ad08e93317bd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 20V, Positive-QTOFsplash10-05mk-1221334941-501a6e6e5dd2e98ba8832015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 40V, Positive-QTOFsplash10-0671-3213224921-00ac11e2db0f0c180bf02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 10V, Positive-QTOFsplash10-0002-6110244694-15b484e6ad08e93317bd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 20V, Positive-QTOFsplash10-05mk-1221334941-501a6e6e5dd2e98ba8832015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 40V, Positive-QTOFsplash10-0671-3213224921-00ac11e2db0f0c180bf02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 10V, Negative-QTOFsplash10-03dl-9400022274-404f468be11b5a8123482015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 20V, Negative-QTOFsplash10-08fr-6900024242-4fe15c431c5f56706c112015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 40V, Negative-QTOFsplash10-08fr-4901015211-614414b96ddde57aa40e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 10V, Negative-QTOFsplash10-03dl-9400022274-404f468be11b5a8123482015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 20V, Negative-QTOFsplash10-08fr-6900024242-4fe15c431c5f56706c112015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 40V, Negative-QTOFsplash10-08fr-4901015211-614414b96ddde57aa40e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 10V, Negative-QTOFsplash10-03dl-9400022274-404f468be11b5a8123482015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 20V, Negative-QTOFsplash10-08fr-6900024242-4fe15c431c5f56706c112015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 40V, Negative-QTOFsplash10-08fr-4901015211-614414b96ddde57aa40e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 10V, Positive-QTOFsplash10-01ta-9700000222-d14557b7ae02ab4172fa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 20V, Positive-QTOFsplash10-030s-7902060624-4b53fd1ffdd53795827b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 40V, Positive-QTOFsplash10-0a7j-9710021003-b5fe569dd0a2346066a22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 10V, Negative-QTOFsplash10-03di-9200000011-236d508e55ac477938a02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 20V, Negative-QTOFsplash10-08fu-9300000013-ccd1a17c16f9c9edfa4d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yamogenintetroside B 40V, Negative-QTOFsplash10-00r6-9100000813-dce24ca7232b5b3d69aa2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
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 IDFDB011775
KNApSAcK IDC00009726
Chemspider ID4477912
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319664
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.