Hmdb loader

Showing metabocard for Tomatoside A (HMDB0034083)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:52:14 UTC
Update Date2022-03-07 02:53:58 UTC
HMDB IDHMDB0034083
Secondary Accession Numbers
  • HMDB34083
Metabolite Identification
Common NameTomatoside A
DescriptionTomatoside A belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a significant number of articles have been published on Tomatoside A.
Structure
Data?1563862507
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034083 (Tomatoside A)


  Mrv0541 02241217332D          

 75 83  0  0  0  0            999 V2000
    2.7968    1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0526   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -1.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -0.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0034083 (Tomatoside A)

HMDB0034083
     RDKit          3D
Tomatoside A
161169  0  0  0  0  0  0  0  0999 V2000
   10.7486   -2.2501   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4648   -1.2550   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9678   -0.9504   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6966    0.0244    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2999    0.4566    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369    1.3822    2.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507   -0.6088    1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607    0.1035    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -0.6748    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    0.3118    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902   -0.4843   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -0.9698    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811   -0.3777    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    0.9763   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    1.7363   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    0.8435   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    1.4145   -0.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6840    0.3613   -0.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6424   -1.2829    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2874   -3.4648   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4298   -2.5207    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6171    0.3077   -2.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    0.8888   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    2.3147   -1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    0.0322   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    0.5263   -2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    1.4780   -1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    1.2291   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    2.5388    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812    0.5127   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5984    1.0467   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8401    2.5003   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9682   -1.8532    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3324   -2.0897    0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1168   -0.9861    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8089   -1.1222   -0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1348   -0.7464   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7181   -0.7499   -1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0645   -0.3792   -1.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9536   -1.7183    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0368   -1.0270    0.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0413   -2.1833    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2220   -3.1895    1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1268   -1.0039    1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3912   -1.2441    3.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6676   -2.7921   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000   -1.6564   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034083 (Tomatoside A)


  Mrv0541 02241217332D          

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   -9.6486    1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2200   -1.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 49  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 52  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 52 53  1  0  0  0  0
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 54 55  1  0  0  0  0
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 55 56  1  0  0  0  0
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 61 73  1  0  0  0  0
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 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
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 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 75  1  0  0  0  0
 71 72  1  0  0  0  0
 73 74  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034083

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H86O24/c1-20(19-67-45-40(63)36(59)33(56)28(15-52)69-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)68-46-42(65)39(62)43(31(18-55)72-46)73-48-44(38(61)35(58)30(17-54)71-48)74-47-41(64)37(60)34(57)29(16-53)70-47/h20-48,52-66H,5-19H2,1-4H3

> <INCHI_KEY>
OFEAYOYKIQKFSK-UHFFFAOYSA-N

> <FORMULA>
C51H86O24

> <MOLECULAR_WEIGHT>
1083.2141

> <EXACT_MASS>
1082.55090368

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
114.31754930303842

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(4,5-dihydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-2.9121612196666637

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.957362455943908

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.505128452299852

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786119366911016

> <JCHEM_POLAR_SURFACE_AREA>
386.52000000000004

> <JCHEM_REFRACTIVITY>
252.57920000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(4,5-dihydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034083 (Tomatoside A)

HMDB0034083
     RDKit          3D
Tomatoside A
161169  0  0  0  0  0  0  0  0999 V2000
   10.7486   -2.2501   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4648   -1.2550   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9678   -0.9504   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6966    0.0244    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2999    0.4566    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369    1.3822    2.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507   -0.6088    1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607    0.1035    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -0.6748    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    0.3118    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902   -0.4843   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -0.9698    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811   -0.3777    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    0.9763   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    1.7363   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    0.8435   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    1.4145   -0.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6723    0.8348    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6840    0.3613   -0.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8575   -0.0251   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6424   -1.2829    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537   -1.1324    1.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5447    0.9804    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7730    1.4239    0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7243    1.5754    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9928    2.9456    1.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7719    3.5279    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1290    3.6368   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0057    4.2565   -1.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1486    2.8693    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1720    3.7545    0.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1880    1.6727    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0861    2.0154    2.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9574    0.8106    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0740   -0.4266    1.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4832   -1.4425    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7264   -1.9403    1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2702   -2.9100    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4226   -2.2808   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9866   -3.2795   -1.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2874   -3.4648   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8300   -4.5993   -1.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9926   -3.7964    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0798   -4.4402   -0.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4298   -2.5207    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9440   -2.7378    1.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6496    2.2520    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6621    2.7253   -0.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324    1.8844    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4713    3.0584    0.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038    0.1641   -1.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    0.3077   -2.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    0.8888   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    2.3147   -1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    0.0322   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    0.5263   -2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    1.4780   -1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    1.2291   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    2.5388    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812    0.5127   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5984    1.0467   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8401    2.5003   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9682   -1.8532    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3324   -2.0897    0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1168   -0.9861    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8089   -1.1222   -0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1348   -0.7464   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7181   -0.7499   -1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0645   -0.3792   -1.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9536   -1.7183    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0368   -1.0270    0.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0413   -2.1833    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2220   -3.1895    1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1268   -1.0039    1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3912   -1.2441    3.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6676   -2.7921   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000   -1.6564   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8903   -2.9030   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0013   -0.3271   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7557   -0.5831   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4802   -1.9331   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    0.9017    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0043   -0.4742    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1076    1.4323    2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764    0.9602    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -0.9130    2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804   -1.5740    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    0.8154    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -1.4593   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -2.0931    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338   -0.7191    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -0.2338    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -1.0545    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    1.5885    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464    1.8042    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887    2.7094   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    0.0146    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963    0.0589    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5210   -0.3075   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5954   -1.6378    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3424   -2.1395   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -1.9269    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5892    0.7603    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3474    1.2444    2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9692    4.5671    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9643    2.6159   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2267    4.2430   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9184    5.2277   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2568    2.4729   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9651    3.6314    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0756    1.0837    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2691    1.5892    3.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1285    0.6666   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6171   -1.0416   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6818   -3.7708    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0510   -1.4594   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1996   -1.8913    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7586   -3.6978   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0698   -2.7185   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0793   -5.2023   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2658   -4.4628    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9191   -5.3841   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6083   -2.2028   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5979   -3.3049    2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0115    3.0005    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837    2.6934   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1547    1.5993    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918    3.1438   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882   -0.9271   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626    0.5778   -2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -0.7086   -2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    0.8613   -3.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    2.7435   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.4379   -2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    2.9711   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -0.9154   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    0.9466   -3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342   -0.3563   -2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713    2.5141   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    1.5145   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630    3.3656   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    2.7265    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    2.5774    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538   -0.4575   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007    0.5484   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    2.9617    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191    3.0525   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181    2.6943   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4157   -2.7631    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8711   -1.1027    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5322   -0.0591    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2773    0.2892   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6494   -1.7611   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1496   -0.0561   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2113    0.2845   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2774   -2.5768   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3729   -1.4672    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5923   -2.5373    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3947   -3.3359    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633   -0.0583    1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0554   -2.1762    2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 72158  1  0
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 75161  1  0
M  END
Download

PDB for HMDB0034083 (Tomatoside A)

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       5.221   2.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.698   0.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.792  -0.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.698  -1.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.792  -2.832   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.327  -2.355   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.995  -3.125   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.660  -2.355   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.660  -0.815   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.995  -0.045   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.327  -0.815   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.488   0.715   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.995  -4.665   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.660  -5.435   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.672  -4.665   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.007  -5.435   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.342  -4.665   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.342  -3.125   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.007  -2.355   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.672  -3.125   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.672  -1.585   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.161  -1.110   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.161   0.430   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.693   0.268   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.599   1.516   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.129   1.354   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.758  -0.053   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.482   1.936   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.035   2.599   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.568   2.440   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.474   3.684   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.003   3.523   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.910   4.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.442   4.608   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      19.346   5.853   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.315   5.253   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.845   5.091   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.751   6.338   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.283   6.177   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.189   7.422   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.125   7.745   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.674  -5.435   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.009  -4.665   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.009  -3.125   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.341  -2.355   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.341  -0.815   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.676  -0.045   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -7.341  -6.975   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -7.341  -5.435   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.676  -4.665   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -10.010  -5.435   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.676  -3.125   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.010  -2.355   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -11.342  -3.125   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -11.342  -4.665   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -12.677  -5.435   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -12.677  -6.975   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -14.012  -7.745   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -12.677   2.265   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -14.012   1.495   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -15.344   2.265   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -15.344   3.805   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -19.346  -0.045   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -18.011  -0.815   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -16.679  -0.045   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -15.344  -0.815   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -14.012  -0.045   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -12.677  -0.815   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -12.677  -2.355   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -14.012  -3.125   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -14.012  -4.665   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0     -15.344  -5.435   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0     -16.679   1.495   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0     -18.011   2.265   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -15.344  -2.355   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    3    6   10   12                                             
CONECT   12   11                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    8   15   19   21                                             
CONECT   21   20                                                            
CONECT   22    4   23                                                       
CONECT   23    2   22   24   28                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   31   36   38                                                  
CONECT   38   37   39   41                                                  
CONECT   39   33   38   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   17   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   43   48   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   45   50   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   69                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   71                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59   60                                                            
CONECT   60   59   61   67                                                  
CONECT   61   60   62   73                                                  
CONECT   62   61                                                            
CONECT   63   64                                                            
CONECT   64   63   65                                                       
CONECT   65   64   66   73                                                  
CONECT   66   65   67                                                       
CONECT   67   60   66   68                                                  
CONECT   68   67   69                                                       
CONECT   69   54   68   70                                                  
CONECT   70   69   71   75                                                  
CONECT   71   56   70   72                                                  
CONECT   72   71                                                            
CONECT   73   61   65   74                                                  
CONECT   74   73                                                            
CONECT   75   70                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  166    0
END
Download

3D PDB for HMDB0034083 (Tomatoside A)

COMPND    HMDB0034083
HETATM    1  C1  UNL     1      10.749  -2.250  -1.396  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.465  -1.255  -0.269  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.968  -0.950  -0.238  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.697   0.024   0.836  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.300   0.457   1.026  1.00  0.00           C  
HETATM    6  O1  UNL     1       7.237   1.382   2.073  1.00  0.00           O  
HETATM    7  O2  UNL     1       6.451  -0.609   1.445  1.00  0.00           O  
HETATM    8  C6  UNL     1       5.261   0.104   1.451  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.014  -0.675   1.412  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.088   0.312   0.632  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.090  -0.484  -0.111  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.061  -0.970   0.866  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.281  -0.378   0.601  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.136   0.976  -0.006  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.470   1.736  -0.009  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.451   0.844  -0.682  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.716   1.414  -0.826  1.00  0.00           O  
HETATM   18  C15 UNL     1      -4.672   0.835   0.026  1.00  0.00           C  
HETATM   19  O4  UNL     1      -5.684   0.361  -0.764  1.00  0.00           O  
HETATM   20  C16 UNL     1      -6.858  -0.025  -0.192  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.642  -1.283   0.628  1.00  0.00           C  
HETATM   22  O5  UNL     1      -5.754  -1.132   1.671  1.00  0.00           O  
HETATM   23  C18 UNL     1      -7.545   0.980   0.667  1.00  0.00           C  
HETATM   24  O6  UNL     1      -8.773   1.424   0.235  1.00  0.00           O  
HETATM   25  C19 UNL     1      -9.724   1.575   1.206  1.00  0.00           C  
HETATM   26  O7  UNL     1      -9.993   2.946   1.434  1.00  0.00           O  
HETATM   27  C20 UNL     1     -10.772   3.528   0.473  1.00  0.00           C  
HETATM   28  C21 UNL     1     -10.129   3.637  -0.884  1.00  0.00           C  
HETATM   29  O8  UNL     1     -11.006   4.256  -1.805  1.00  0.00           O  
HETATM   30  C22 UNL     1     -12.149   2.869   0.385  1.00  0.00           C  
HETATM   31  O9  UNL     1     -13.172   3.754   0.635  1.00  0.00           O  
HETATM   32  C23 UNL     1     -12.188   1.673   1.326  1.00  0.00           C  
HETATM   33  O10 UNL     1     -12.086   2.015   2.652  1.00  0.00           O  
HETATM   34  C24 UNL     1     -10.957   0.811   0.900  1.00  0.00           C  
HETATM   35  O11 UNL     1     -11.074  -0.427   1.536  1.00  0.00           O  
HETATM   36  C25 UNL     1     -11.483  -1.442   0.673  1.00  0.00           C  
HETATM   37  O12 UNL     1     -12.726  -1.940   1.054  1.00  0.00           O  
HETATM   38  C26 UNL     1     -13.270  -2.910   0.279  1.00  0.00           C  
HETATM   39  C27 UNL     1     -14.423  -2.281  -0.515  1.00  0.00           C  
HETATM   40  O13 UNL     1     -14.987  -3.279  -1.311  1.00  0.00           O  
HETATM   41  C28 UNL     1     -12.287  -3.465  -0.701  1.00  0.00           C  
HETATM   42  O14 UNL     1     -12.830  -4.599  -1.285  1.00  0.00           O  
HETATM   43  C29 UNL     1     -10.993  -3.796   0.036  1.00  0.00           C  
HETATM   44  O15 UNL     1     -10.080  -4.440  -0.782  1.00  0.00           O  
HETATM   45  C30 UNL     1     -10.430  -2.521   0.655  1.00  0.00           C  
HETATM   46  O16 UNL     1      -9.944  -2.738   1.921  1.00  0.00           O  
HETATM   47  C31 UNL     1      -6.650   2.252   0.590  1.00  0.00           C  
HETATM   48  O17 UNL     1      -6.662   2.725  -0.700  1.00  0.00           O  
HETATM   49  C32 UNL     1      -5.232   1.884   0.962  1.00  0.00           C  
HETATM   50  O18 UNL     1      -4.471   3.058   0.815  1.00  0.00           O  
HETATM   51  C33 UNL     1      -2.004   0.164  -1.928  1.00  0.00           C  
HETATM   52  C34 UNL     1      -0.617   0.308  -2.381  1.00  0.00           C  
HETATM   53  C35 UNL     1       0.400   0.889  -1.431  1.00  0.00           C  
HETATM   54  C36 UNL     1       0.612   2.315  -1.885  1.00  0.00           C  
HETATM   55  C37 UNL     1       1.609   0.032  -1.399  1.00  0.00           C  
HETATM   56  C38 UNL     1       2.780   0.526  -2.215  1.00  0.00           C  
HETATM   57  C39 UNL     1       3.672   1.478  -1.524  1.00  0.00           C  
HETATM   58  C40 UNL     1       4.004   1.229  -0.101  1.00  0.00           C  
HETATM   59  C41 UNL     1       3.998   2.539   0.682  1.00  0.00           C  
HETATM   60  C42 UNL     1       5.281   0.513  -0.039  1.00  0.00           C  
HETATM   61  C43 UNL     1       6.598   1.047  -0.179  1.00  0.00           C  
HETATM   62  C44 UNL     1       6.840   2.500  -0.347  1.00  0.00           C  
HETATM   63  C45 UNL     1      10.968  -1.853   1.017  1.00  0.00           C  
HETATM   64  O19 UNL     1      12.332  -2.090   0.884  1.00  0.00           O  
HETATM   65  C46 UNL     1      13.117  -0.986   0.710  1.00  0.00           C  
HETATM   66  O20 UNL     1      13.809  -1.122  -0.496  1.00  0.00           O  
HETATM   67  C47 UNL     1      15.135  -0.746  -0.417  1.00  0.00           C  
HETATM   68  C48 UNL     1      15.718  -0.750  -1.810  1.00  0.00           C  
HETATM   69  O21 UNL     1      17.064  -0.379  -1.805  1.00  0.00           O  
HETATM   70  C49 UNL     1      15.954  -1.718   0.436  1.00  0.00           C  
HETATM   71  O22 UNL     1      17.037  -1.027   0.964  1.00  0.00           O  
HETATM   72  C50 UNL     1      15.041  -2.183   1.580  1.00  0.00           C  
HETATM   73  O23 UNL     1      14.222  -3.189   1.023  1.00  0.00           O  
HETATM   74  C51 UNL     1      14.127  -1.004   1.873  1.00  0.00           C  
HETATM   75  O24 UNL     1      13.391  -1.244   3.038  1.00  0.00           O  
HETATM   76  H1  UNL     1      11.668  -2.792  -1.109  1.00  0.00           H  
HETATM   77  H2  UNL     1      11.000  -1.656  -2.305  1.00  0.00           H  
HETATM   78  H3  UNL     1       9.890  -2.903  -1.570  1.00  0.00           H  
HETATM   79  H4  UNL     1      11.001  -0.327  -0.496  1.00  0.00           H  
HETATM   80  H5  UNL     1       8.756  -0.583  -1.272  1.00  0.00           H  
HETATM   81  H6  UNL     1       8.480  -1.933  -0.027  1.00  0.00           H  
HETATM   82  H7  UNL     1       9.367   0.902   0.753  1.00  0.00           H  
HETATM   83  H8  UNL     1       9.004  -0.474   1.807  1.00  0.00           H  
HETATM   84  H9  UNL     1       8.108   1.432   2.555  1.00  0.00           H  
HETATM   85  H10 UNL     1       5.276   0.960   2.123  1.00  0.00           H  
HETATM   86  H11 UNL     1       3.619  -0.913   2.394  1.00  0.00           H  
HETATM   87  H12 UNL     1       4.180  -1.574   0.783  1.00  0.00           H  
HETATM   88  H13 UNL     1       2.566   0.815   1.488  1.00  0.00           H  
HETATM   89  H14 UNL     1       2.665  -1.459  -0.385  1.00  0.00           H  
HETATM   90  H15 UNL     1       0.964  -2.093   0.879  1.00  0.00           H  
HETATM   91  H16 UNL     1       1.334  -0.719   1.923  1.00  0.00           H  
HETATM   92  H17 UNL     1      -0.826  -0.234   1.572  1.00  0.00           H  
HETATM   93  H18 UNL     1      -0.941  -1.054   0.014  1.00  0.00           H  
HETATM   94  H19 UNL     1       0.529   1.589   0.619  1.00  0.00           H  
HETATM   95  H20 UNL     1      -1.746   1.804   1.072  1.00  0.00           H  
HETATM   96  H21 UNL     1      -1.289   2.709  -0.440  1.00  0.00           H  
HETATM   97  H22 UNL     1      -2.632   0.015   0.083  1.00  0.00           H  
HETATM   98  H23 UNL     1      -4.196   0.059   0.660  1.00  0.00           H  
HETATM   99  H24 UNL     1      -7.521  -0.308  -1.085  1.00  0.00           H  
HETATM  100  H25 UNL     1      -7.595  -1.638   1.085  1.00  0.00           H  
HETATM  101  H26 UNL     1      -6.342  -2.139  -0.047  1.00  0.00           H  
HETATM  102  H27 UNL     1      -5.138  -1.927   1.729  1.00  0.00           H  
HETATM  103  H28 UNL     1      -7.589   0.760   1.741  1.00  0.00           H  
HETATM  104  H29 UNL     1      -9.347   1.244   2.220  1.00  0.00           H  
HETATM  105  H30 UNL     1     -10.969   4.567   0.810  1.00  0.00           H  
HETATM  106  H31 UNL     1      -9.964   2.616  -1.341  1.00  0.00           H  
HETATM  107  H32 UNL     1      -9.227   4.243  -0.830  1.00  0.00           H  
HETATM  108  H33 UNL     1     -10.918   5.228  -1.634  1.00  0.00           H  
HETATM  109  H34 UNL     1     -12.257   2.473  -0.643  1.00  0.00           H  
HETATM  110  H35 UNL     1     -13.965   3.631   0.043  1.00  0.00           H  
HETATM  111  H36 UNL     1     -13.076   1.084   1.086  1.00  0.00           H  
HETATM  112  H37 UNL     1     -11.269   1.589   3.066  1.00  0.00           H  
HETATM  113  H38 UNL     1     -11.128   0.667  -0.170  1.00  0.00           H  
HETATM  114  H39 UNL     1     -11.617  -1.042  -0.349  1.00  0.00           H  
HETATM  115  H40 UNL     1     -13.682  -3.771   0.877  1.00  0.00           H  
HETATM  116  H41 UNL     1     -14.051  -1.459  -1.147  1.00  0.00           H  
HETATM  117  H42 UNL     1     -15.200  -1.891   0.154  1.00  0.00           H  
HETATM  118  H43 UNL     1     -15.759  -3.698  -0.837  1.00  0.00           H  
HETATM  119  H44 UNL     1     -12.070  -2.718  -1.502  1.00  0.00           H  
HETATM  120  H45 UNL     1     -12.079  -5.202  -1.533  1.00  0.00           H  
HETATM  121  H46 UNL     1     -11.266  -4.463   0.878  1.00  0.00           H  
HETATM  122  H47 UNL     1      -9.919  -5.384  -0.484  1.00  0.00           H  
HETATM  123  H48 UNL     1      -9.608  -2.203  -0.008  1.00  0.00           H  
HETATM  124  H49 UNL     1     -10.598  -3.305   2.402  1.00  0.00           H  
HETATM  125  H50 UNL     1      -7.011   3.001   1.313  1.00  0.00           H  
HETATM  126  H51 UNL     1      -5.784   2.693  -1.136  1.00  0.00           H  
HETATM  127  H52 UNL     1      -5.155   1.599   2.030  1.00  0.00           H  
HETATM  128  H53 UNL     1      -4.092   3.144  -0.092  1.00  0.00           H  
HETATM  129  H54 UNL     1      -2.288  -0.927  -1.937  1.00  0.00           H  
HETATM  130  H55 UNL     1      -2.663   0.578  -2.750  1.00  0.00           H  
HETATM  131  H56 UNL     1      -0.234  -0.709  -2.659  1.00  0.00           H  
HETATM  132  H57 UNL     1      -0.557   0.861  -3.374  1.00  0.00           H  
HETATM  133  H58 UNL     1      -0.392   2.743  -2.202  1.00  0.00           H  
HETATM  134  H59 UNL     1       1.229   2.438  -2.774  1.00  0.00           H  
HETATM  135  H60 UNL     1       0.949   2.971  -1.063  1.00  0.00           H  
HETATM  136  H61 UNL     1       1.283  -0.915  -1.972  1.00  0.00           H  
HETATM  137  H62 UNL     1       2.496   0.947  -3.202  1.00  0.00           H  
HETATM  138  H63 UNL     1       3.434  -0.356  -2.509  1.00  0.00           H  
HETATM  139  H64 UNL     1       3.271   2.514  -1.638  1.00  0.00           H  
HETATM  140  H65 UNL     1       4.644   1.515  -2.102  1.00  0.00           H  
HETATM  141  H66 UNL     1       3.763   3.366  -0.045  1.00  0.00           H  
HETATM  142  H67 UNL     1       4.906   2.727   1.248  1.00  0.00           H  
HETATM  143  H68 UNL     1       3.161   2.577   1.410  1.00  0.00           H  
HETATM  144  H69 UNL     1       5.154  -0.457  -0.580  1.00  0.00           H  
HETATM  145  H70 UNL     1       7.101   0.548  -1.069  1.00  0.00           H  
HETATM  146  H71 UNL     1       7.195   2.962   0.609  1.00  0.00           H  
HETATM  147  H72 UNL     1       6.019   3.052  -0.835  1.00  0.00           H  
HETATM  148  H73 UNL     1       7.718   2.694  -1.039  1.00  0.00           H  
HETATM  149  H74 UNL     1      10.416  -2.763   1.254  1.00  0.00           H  
HETATM  150  H75 UNL     1      10.871  -1.103   1.858  1.00  0.00           H  
HETATM  151  H76 UNL     1      12.532  -0.059   0.736  1.00  0.00           H  
HETATM  152  H77 UNL     1      15.277   0.289  -0.008  1.00  0.00           H  
HETATM  153  H78 UNL     1      15.649  -1.761  -2.257  1.00  0.00           H  
HETATM  154  H79 UNL     1      15.150  -0.056  -2.488  1.00  0.00           H  
HETATM  155  H80 UNL     1      17.211   0.284  -1.058  1.00  0.00           H  
HETATM  156  H81 UNL     1      16.277  -2.577  -0.166  1.00  0.00           H  
HETATM  157  H82 UNL     1      17.373  -1.467   1.807  1.00  0.00           H  
HETATM  158  H83 UNL     1      15.592  -2.537   2.450  1.00  0.00           H  
HETATM  159  H84 UNL     1      14.395  -3.336   0.072  1.00  0.00           H  
HETATM  160  H85 UNL     1      14.663  -0.058   1.894  1.00  0.00           H  
HETATM  161  H86 UNL     1      13.055  -2.176   2.973  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3   63   79
CONECT    3    4   80   81
CONECT    4    5   82   83
CONECT    5    6    7   61
CONECT    6   84
CONECT    7    8
CONECT    8    9   60   85
CONECT    9   10   86   87
CONECT   10   11   58   88
CONECT   11   12   55   89
CONECT   12   13   90   91
CONECT   13   14   92   93
CONECT   14   15   53   94
CONECT   15   16   95   96
CONECT   16   17   51   97
CONECT   17   18
CONECT   18   19   49   98
CONECT   19   20
CONECT   20   21   23   99
CONECT   21   22  100  101
CONECT   22  102
CONECT   23   24   47  103
CONECT   24   25
CONECT   25   26   34  104
CONECT   26   27
CONECT   27   28   30  105
CONECT   28   29  106  107
CONECT   29  108
CONECT   30   31   32  109
CONECT   31  110
CONECT   32   33   34  111
CONECT   33  112
CONECT   34   35  113
CONECT   35   36
CONECT   36   37   45  114
CONECT   37   38
CONECT   38   39   41  115
CONECT   39   40  116  117
CONECT   40  118
CONECT   41   42   43  119
CONECT   42  120
CONECT   43   44   45  121
CONECT   44  122
CONECT   45   46  123
CONECT   46  124
CONECT   47   48   49  125
CONECT   48  126
CONECT   49   50  127
CONECT   50  128
CONECT   51   52  129  130
CONECT   52   53  131  132
CONECT   53   54   55
CONECT   54  133  134  135
CONECT   55   56  136
CONECT   56   57  137  138
CONECT   57   58  139  140
CONECT   58   59   60
CONECT   59  141  142  143
CONECT   60   61  144
CONECT   61   62  145
CONECT   62  146  147  148
CONECT   63   64  149  150
CONECT   64   65
CONECT   65   66   74  151
CONECT   66   67
CONECT   67   68   70  152
CONECT   68   69  153  154
CONECT   69  155
CONECT   70   71   72  156
CONECT   71  157
CONECT   72   73   74  158
CONECT   73  159
CONECT   74   75  160
CONECT   75  161
END
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SMILES for HMDB0034083 (Tomatoside A)

CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0034083 (Tomatoside A)

InChI=1S/C51H86O24/c1-20(19-67-45-40(63)36(59)33(56)28(15-52)69-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)68-46-42(65)39(62)43(31(18-55)72-46)73-48-44(38(61)35(58)30(17-54)71-48)74-47-41(64)37(60)34(57)29(16-53)70-47/h20-48,52-66H,5-19H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC51H86O24
Average Molecular Weight1083.2141
Monoisotopic Molecular Weight1082.55090368
IUPAC Name2-({2-[(4,5-dihydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-({2-[(4,5-dihydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number75557-22-1
SMILES
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C51H86O24/c1-20(19-67-45-40(63)36(59)33(56)28(15-52)69-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)68-46-42(65)39(62)43(31(18-55)72-46)73-48-44(38(61)35(58)30(17-54)71-48)74-47-41(64)37(60)34(57)29(16-53)70-47/h20-48,52-66H,5-19H2,1-4H3
InChI KeyOFEAYOYKIQKFSK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Diterpene glycoside
  • Furostane-skeleton
  • Oligosaccharide
  • 22-hydroxysteroid
  • Diterpenoid
  • Hydroxysteroid
  • Terpene glycoside
  • Fatty acyl glycoside
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Fatty acyl
  • Tetrahydrofuran
  • Hemiacetal
  • Secondary alcohol
  • Oxacycle
  • Polyol
  • Organoheterocyclic compound
  • Acetal
  • Organooxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point247 - 250 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.33 g/LALOGPS
logP-0.88ALOGPS
logP-2.9ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)11.51ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area386.52 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity252.58 m³·mol⁻¹ChemAxon
Polarizability114.32 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]+315.69130932474
DeepCCS[M-H]-313.86630932474
DeepCCS[M-2H]-347.67430932474
DeepCCS[M+Na]+321.5530932474
AllCCS[M+H]+305.732859911
AllCCS[M+H-H2O]+306.332859911
AllCCS[M+NH4]+305.032859911
AllCCS[M+Na]+304.832859911
AllCCS[M-H]-306.032859911
AllCCS[M+Na-2H]-312.132859911
AllCCS[M+HCOO]-318.632859911

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, 2022.4.64 minutes32390414
Predicted by Siyang on May 30, 202215.7318 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.18 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid383.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3151.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid172.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid165.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid217.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid207.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid480.9 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 Acid583.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)915.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1082.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid559.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1571.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid381.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid406.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate404.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA457.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water270.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Tomatoside A 6V, Negative-QTOFsplash10-001i-9000000001-e25a0d29b464d3e8eb302021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tomatoside A 10V, Positive-QTOFsplash10-102d-5101190806-200dc6a9b257aa09e51a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tomatoside A 20V, Positive-QTOFsplash10-0kbe-1110390603-7c15a1db0575d8c1fd472016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tomatoside A 40V, Positive-QTOFsplash10-01r2-2311190402-be7a4f0f31ff12b8f3252016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tomatoside A 10V, Negative-QTOFsplash10-0inj-9400140516-434e03edea63cb8fd7312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tomatoside A 20V, Negative-QTOFsplash10-03fs-8901070404-a9a954aee40010d204462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tomatoside A 40V, Negative-QTOFsplash10-002b-4900181302-4adbb19f536b284b5f792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tomatoside A 10V, Positive-QTOFsplash10-00ls-9002000001-d025cb76c9d2afecf25b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tomatoside A 20V, Positive-QTOFsplash10-001j-6509040402-fb1119c90276956aa3b52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tomatoside A 40V, Positive-QTOFsplash10-0a4i-9400002204-8411a94bde619469a7732021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tomatoside A 10V, Negative-QTOFsplash10-001i-9000000001-99085671365aff772d1f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tomatoside A 20V, Negative-QTOFsplash10-0a6u-9000000012-64172c00a1cba70367ac2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tomatoside A 40V, Negative-QTOFsplash10-052f-9200010101-e6495a5dc4cc3b2b560b2021-09-24Wishart 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 IDFDB012342
KNApSAcK IDNot Available
Chemspider ID376960
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound426059
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1840361
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.