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Showing metabocard for Isoeruboside B (HMDB0029769)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:31 UTC
Update Date2022-03-07 02:52:17 UTC
HMDB IDHMDB0029769
Secondary Accession Numbers
  • HMDB29769
Metabolite Identification
Common NameIsoeruboside B
DescriptionIsoeruboside B 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. Isoeruboside B is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1582753461
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029769 (Isoeruboside B)


  Mrv0541 02241216552D          

 75 84  0  0  0  0            999 V2000
    2.3661   -0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512   -0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -1.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512   -2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946   -1.6821    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 HMDB0029769 (Isoeruboside B)

HMDB0029769
     RDKit          3D
Isoeruboside B
159168  0  0  0  0  0  0  0  0999 V2000
   14.2200   -3.4272   -1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9906   -2.5934   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3459   -1.1458   -1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6443   -0.3491   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760   -0.9623   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4106   -2.1764    0.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5504   -2.8718    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7036   -1.1764   -1.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5134   -0.5080   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477   -1.2012   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3719   -0.0305   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4438    1.3002    0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7269    0.4276    0.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3030    2.5295    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    2.2760    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057    1.0635    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0029769 (Isoeruboside B)


  Mrv0541 02241216552D          

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   -7.1354    0.2564    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  8  1  0  0  0  0
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  4  5  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
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 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
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 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 40 43  1  0  0  0  0
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 45 46  1  0  0  0  0
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 58 59  1  0  0  0  0
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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 71  1  0  0  0  0
 63 64  1  0  0  0  0
 63 73  1  0  0  0  0
 64 65  1  0  0  0  0
 64 74  1  0  0  0  0
 65 75  1  0  0  0  0
 66 67  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029769

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C51H84O24/c1-19-5-10-51(66-18-19)20(2)32-27(75-51)13-24-22-12-26(56)25-11-21(6-8-49(25,3)23(22)7-9-50(24,32)4)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3

> <INCHI_KEY>
ZQEKBPUAGJKEQO-UHFFFAOYSA-N

> <FORMULA>
C51H84O24

> <MOLECULAR_WEIGHT>
1081.1983

> <EXACT_MASS>
1080.535253616

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
115.1008807495007

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-3.059222444333334

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.192858987414294

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75432466760621

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760352

> <JCHEM_POLAR_SURFACE_AREA>
375.52000000000004

> <JCHEM_REFRACTIVITY>
250.66160000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029769 (Isoeruboside B)

HMDB0029769
     RDKit          3D
Isoeruboside B
159168  0  0  0  0  0  0  0  0999 V2000
   14.2200   -3.4272   -1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9906   -2.5934   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3459   -1.1458   -1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6443   -0.3491   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760   -0.9623   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4106   -2.1764    0.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5504   -2.8718    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7036   -1.1764   -1.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5134   -0.5080   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477   -1.2012   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3719   -0.0305   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4090   -0.3323    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5034   -1.4256   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219   -1.4317    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756   -1.9829   -0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -0.1131    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    0.0101    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    1.3002    0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709    1.3662    0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897    1.5151    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    0.4276    0.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609    0.6813    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    0.9735    2.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276    1.2191    2.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    1.6466   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817    0.9611   -1.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7673    1.4585   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9798    1.6247   -2.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964    0.4533   -3.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7760    0.4829   -4.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702   -0.6793   -5.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9331   -0.8087   -2.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784   -1.0754   -2.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403   -0.8874   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3484   -1.8223   -0.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9315   -2.8999   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2871   -4.0594   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4895   -3.7129   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9188   -4.8540   -2.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8920   -5.0668   -3.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5896   -3.3665   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6589   -4.2543   -0.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1939   -3.2541    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0637   -2.3925    1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7658   -2.9257    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1954   -3.7615    2.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8353    0.4641   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0580    0.7543    0.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3303    1.2535    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9427    0.5116    1.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7060    0.9891    3.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1940    0.0294    4.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5977   -1.2129    4.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4360    2.2945    3.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6759    2.0815    3.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5627    2.9980    2.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7091    4.3742    2.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2820    2.7163    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3445    3.5365    0.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    2.4370   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987    3.5890   -1.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    2.7957    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.6413   -0.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030    2.5295    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    2.2760    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057    1.0635    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    1.2955   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046    0.8891    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5063    2.1491    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799    1.7119    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2975    1.1124   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9902    2.2098   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6858    0.6885   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4015    0.0264    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2446    1.1027    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586   -3.7853   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9865   -2.7956   -2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9749   -4.3307   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1508   -2.9061   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4305   -0.9715   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0863   -0.7503   -2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2837   -0.3971    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5438    0.6816   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4032   -2.6578    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3772   -3.9779    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650   -0.1990   -2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6178   -1.6648    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8864   -1.9493   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033    0.0728   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817   -0.6952    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006   -1.5682   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806   -2.4042    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387   -2.1356    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -2.1536   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -0.0354    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681   -0.1998   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -0.7943    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    1.3081    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    1.6061    1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641   -0.3256    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499    0.0146    2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656    1.7600    2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1077    0.3454    2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600    2.4341    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9566    2.3930   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4863    0.3934   -3.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711    0.5470   -4.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2010    1.3819   -5.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1456   -0.5681   -5.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4686   -1.6423   -2.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4174   -2.0428   -2.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537   -1.2491   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8723   -2.8709    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3061   -2.8519   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1696   -5.7730   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7788   -4.4670   -2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0516   -5.9227   -3.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0009   -2.3594   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9737   -4.5501    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3884   -4.2620    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7416   -2.0046    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7025   -1.8968    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8345   -4.2986    2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7290    0.6718   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8633    1.2213   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6188    1.1680    3.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8845    0.5042    5.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2881    0.0015    4.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -1.0576    3.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8028    2.9548    4.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8612    2.8953    4.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4252    2.5576    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0876    4.7643    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4424    2.9729    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0273    3.0726   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    1.8482   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646    4.0841   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    3.3143    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    4.5755   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    3.3327    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    2.9074   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513    3.1365    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052    2.0641    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    1.3232   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    0.5361   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306    2.3350   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451    0.7041    1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3105    2.7993   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537    2.7933    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380    2.6457    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0253    1.0180    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9524    2.1076   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6357    2.0398   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1762    3.2193   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3122    1.4778   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7826   -0.5247    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6222    1.6018    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.6965    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5086    1.8775    0.4172 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
  4  5  1  0
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  6  7  1  0
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 75157  1  0
 75158  1  0
 75159  1  0
M  END
Download

PDB for HMDB0029769 (Isoeruboside 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       4.417  -0.060   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.417  -1.600   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.082  -0.830   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.748  -1.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.748  -3.140   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.416  -3.910   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.082  -3.910   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.417  -3.140   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.749  -3.910   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.083  -3.140   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.083  -1.600   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415  -0.830   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.880  -1.305   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.786  -0.060   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.880   1.187   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.786   2.432   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.309   3.897   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.749  -5.450   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.749  -0.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.749   0.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.083   1.479   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.415   0.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.577   2.242   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.656   1.331   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.903   2.234   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.741   3.766   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.989   4.672   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.335   4.392   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.090   3.489   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.249   1.957   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.249   0.417   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.919  -3.140   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.919  -1.600   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.251  -0.830   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.585  -1.600   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.585  -3.140   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.251  -3.910   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.251   0.710   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.585   1.479   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.920  -0.830   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.920  -3.910   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.251  -5.450   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.357  -1.659   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.252  -3.140   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.586  -3.910   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.921  -3.140   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.921  -1.600   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.586  -0.830   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.586  -5.450   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.921  -6.220   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -10.253  -3.910   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -10.253  -0.830   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.240   1.143   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.772   2.429   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.505   3.946   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.683   4.937   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -11.131   4.408   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -11.397   2.891   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -10.219   1.903   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -11.988  -1.831   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -11.988  -3.371   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -13.319  -4.141   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -14.654  -3.371   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -14.654  -1.831   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -13.319  -1.061   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -12.845   2.365   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -14.025   3.356   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -12.311   5.399   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -9.416   6.451   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -7.058   4.472   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -13.319  -5.681   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0     -14.654  -6.451   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -15.989  -4.141   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -15.989  -1.061   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -13.319   0.479   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   19                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5   32                                                       
CONECT    7    5    8                                                       
CONECT    8    2    7    9                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   31                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   30                                                  
CONECT   17   16                                                            
CONECT   18    9                                                            
CONECT   19    2   11   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   12   15   21   23                                             
CONECT   23   22                                                            
CONECT   24   25   30                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   16   24   29   31                                             
CONECT   31   14   30                                                       
CONECT   32    6   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   41                                                  
CONECT   37   32   36   42                                                  
CONECT   38   34   39                                                       
CONECT   39   38                                                            
CONECT   40   35   43                                                       
CONECT   41   36                                                            
CONECT   42   37                                                            
CONECT   43   40   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   49                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   52                                                  
CONECT   48   43   47   53                                                  
CONECT   49   45   50                                                       
CONECT   50   49                                                            
CONECT   51   46                                                            
CONECT   52   47   60                                                       
CONECT   53   48   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56   70                                                  
CONECT   56   55   57   69                                                  
CONECT   57   56   58   68                                                  
CONECT   58   57   59   66                                                  
CONECT   59   54   58                                                       
CONECT   60   52   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   71                                                  
CONECT   63   62   64   73                                                  
CONECT   64   63   65   74                                                  
CONECT   65   60   64   75                                                  
CONECT   66   58   67                                                       
CONECT   67   66                                                            
CONECT   68   57                                                            
CONECT   69   56                                                            
CONECT   70   55                                                            
CONECT   71   62   72                                                       
CONECT   72   71                                                            
CONECT   73   63                                                            
CONECT   74   64                                                            
CONECT   75   65                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  168    0
END
Download

3D PDB for HMDB0029769 (Isoeruboside B)

COMPND    HMDB0029769
HETATM    1  C1  UNL     1      14.220  -3.427  -1.698  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.991  -2.593  -1.419  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.346  -1.146  -1.596  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.644  -0.349  -0.502  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.276  -0.962  -0.266  1.00  0.00           C  
HETATM    6  O1  UNL     1      11.411  -2.176   0.366  1.00  0.00           O  
HETATM    7  C6  UNL     1      12.550  -2.872   0.009  1.00  0.00           C  
HETATM    8  O2  UNL     1      10.704  -1.176  -1.508  1.00  0.00           O  
HETATM    9  C7  UNL     1       9.513  -0.508  -1.599  1.00  0.00           C  
HETATM   10  C8  UNL     1       8.348  -1.201  -0.937  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.372  -0.031  -0.769  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.409  -0.332   0.360  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.503  -1.426  -0.064  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.122  -1.432   0.473  1.00  0.00           C  
HETATM   15  O3  UNL     1       3.276  -1.983  -0.506  1.00  0.00           O  
HETATM   16  C13 UNL     1       3.528  -0.113   0.859  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.108   0.010   0.434  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.444   1.300   0.809  1.00  0.00           C  
HETATM   19  O4  UNL     1       0.271   1.366   0.081  1.00  0.00           O  
HETATM   20  C16 UNL     1      -0.890   1.515   0.778  1.00  0.00           C  
HETATM   21  O5  UNL     1      -1.727   0.428   0.509  1.00  0.00           O  
HETATM   22  C17 UNL     1      -3.061   0.681   0.833  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.274   0.973   2.288  1.00  0.00           C  
HETATM   24  O6  UNL     1      -4.628   1.219   2.483  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.704   1.647  -0.112  1.00  0.00           C  
HETATM   26  O7  UNL     1      -4.482   0.961  -1.006  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.767   1.459  -1.159  1.00  0.00           C  
HETATM   28  O8  UNL     1      -5.980   1.625  -2.512  1.00  0.00           O  
HETATM   29  C21 UNL     1      -6.396   0.453  -3.137  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.776   0.483  -4.533  1.00  0.00           C  
HETATM   31  O9  UNL     1      -6.170  -0.679  -5.214  1.00  0.00           O  
HETATM   32  C23 UNL     1      -5.933  -0.809  -2.488  1.00  0.00           C  
HETATM   33  O10 UNL     1      -4.578  -1.075  -2.663  1.00  0.00           O  
HETATM   34  C24 UNL     1      -6.340  -0.887  -1.006  1.00  0.00           C  
HETATM   35  O11 UNL     1      -7.348  -1.822  -0.794  1.00  0.00           O  
HETATM   36  C25 UNL     1      -6.931  -2.900  -0.039  1.00  0.00           C  
HETATM   37  O12 UNL     1      -7.287  -4.059  -0.744  1.00  0.00           O  
HETATM   38  C26 UNL     1      -8.489  -3.713  -1.404  1.00  0.00           C  
HETATM   39  C27 UNL     1      -8.919  -4.854  -2.310  1.00  0.00           C  
HETATM   40  O13 UNL     1      -7.892  -5.067  -3.236  1.00  0.00           O  
HETATM   41  C28 UNL     1      -9.590  -3.367  -0.459  1.00  0.00           C  
HETATM   42  O14 UNL     1     -10.659  -4.254  -0.611  1.00  0.00           O  
HETATM   43  C29 UNL     1      -9.194  -3.254   0.976  1.00  0.00           C  
HETATM   44  O15 UNL     1     -10.064  -2.392   1.688  1.00  0.00           O  
HETATM   45  C30 UNL     1      -7.766  -2.926   1.232  1.00  0.00           C  
HETATM   46  O16 UNL     1      -7.195  -3.761   2.193  1.00  0.00           O  
HETATM   47  C31 UNL     1      -6.835   0.464  -0.658  1.00  0.00           C  
HETATM   48  O17 UNL     1      -7.058   0.754   0.657  1.00  0.00           O  
HETATM   49  C32 UNL     1      -8.330   1.254   0.905  1.00  0.00           C  
HETATM   50  O18 UNL     1      -8.943   0.512   1.881  1.00  0.00           O  
HETATM   51  C33 UNL     1      -8.706   0.989   3.152  1.00  0.00           C  
HETATM   52  C34 UNL     1      -9.194   0.029   4.219  1.00  0.00           C  
HETATM   53  O19 UNL     1      -8.598  -1.213   4.171  1.00  0.00           O  
HETATM   54  C35 UNL     1      -9.436   2.294   3.395  1.00  0.00           C  
HETATM   55  O20 UNL     1     -10.676   2.082   3.997  1.00  0.00           O  
HETATM   56  C36 UNL     1      -9.563   2.998   2.066  1.00  0.00           C  
HETATM   57  O21 UNL     1      -9.709   4.374   2.178  1.00  0.00           O  
HETATM   58  C37 UNL     1      -8.282   2.716   1.315  1.00  0.00           C  
HETATM   59  O22 UNL     1      -8.345   3.537   0.158  1.00  0.00           O  
HETATM   60  C38 UNL     1      -2.590   2.437  -0.798  1.00  0.00           C  
HETATM   61  O23 UNL     1      -3.099   3.589  -1.334  1.00  0.00           O  
HETATM   62  C39 UNL     1      -1.517   2.796   0.212  1.00  0.00           C  
HETATM   63  O24 UNL     1      -0.553   3.641  -0.313  1.00  0.00           O  
HETATM   64  C40 UNL     1       2.303   2.529   0.608  1.00  0.00           C  
HETATM   65  C41 UNL     1       3.721   2.276   1.058  1.00  0.00           C  
HETATM   66  C42 UNL     1       4.306   1.063   0.343  1.00  0.00           C  
HETATM   67  C43 UNL     1       4.176   1.296  -1.112  1.00  0.00           C  
HETATM   68  C44 UNL     1       5.705   0.889   0.870  1.00  0.00           C  
HETATM   69  C45 UNL     1       6.506   2.149   0.809  1.00  0.00           C  
HETATM   70  C46 UNL     1       7.980   1.712   0.896  1.00  0.00           C  
HETATM   71  C47 UNL     1       8.298   1.112  -0.434  1.00  0.00           C  
HETATM   72  C48 UNL     1       7.990   2.210  -1.470  1.00  0.00           C  
HETATM   73  C49 UNL     1       9.686   0.688  -0.665  1.00  0.00           C  
HETATM   74  C50 UNL     1      10.401   0.026   0.482  1.00  0.00           C  
HETATM   75  C51 UNL     1      11.245   1.103   1.165  1.00  0.00           C  
HETATM   76  H1  UNL     1      14.659  -3.785  -0.760  1.00  0.00           H  
HETATM   77  H2  UNL     1      14.986  -2.796  -2.214  1.00  0.00           H  
HETATM   78  H3  UNL     1      13.975  -4.331  -2.295  1.00  0.00           H  
HETATM   79  H4  UNL     1      12.151  -2.906  -2.090  1.00  0.00           H  
HETATM   80  H5  UNL     1      14.430  -0.971  -1.477  1.00  0.00           H  
HETATM   81  H6  UNL     1      13.086  -0.750  -2.602  1.00  0.00           H  
HETATM   82  H7  UNL     1      13.284  -0.397   0.396  1.00  0.00           H  
HETATM   83  H8  UNL     1      12.544   0.682  -0.921  1.00  0.00           H  
HETATM   84  H9  UNL     1      13.403  -2.658   0.703  1.00  0.00           H  
HETATM   85  H10 UNL     1      12.377  -3.978   0.073  1.00  0.00           H  
HETATM   86  H11 UNL     1       9.265  -0.199  -2.623  1.00  0.00           H  
HETATM   87  H12 UNL     1       8.618  -1.665   0.006  1.00  0.00           H  
HETATM   88  H13 UNL     1       7.886  -1.949  -1.646  1.00  0.00           H  
HETATM   89  H14 UNL     1       6.903   0.073  -1.754  1.00  0.00           H  
HETATM   90  H15 UNL     1       7.082  -0.695   1.198  1.00  0.00           H  
HETATM   91  H16 UNL     1       5.501  -1.568  -1.187  1.00  0.00           H  
HETATM   92  H17 UNL     1       5.981  -2.404   0.268  1.00  0.00           H  
HETATM   93  H18 UNL     1       4.039  -2.136   1.350  1.00  0.00           H  
HETATM   94  H19 UNL     1       3.746  -2.154  -1.363  1.00  0.00           H  
HETATM   95  H20 UNL     1       3.545  -0.035   1.985  1.00  0.00           H  
HETATM   96  H21 UNL     1       1.968  -0.200  -0.651  1.00  0.00           H  
HETATM   97  H22 UNL     1       1.541  -0.794   0.995  1.00  0.00           H  
HETATM   98  H23 UNL     1       1.172   1.308   1.884  1.00  0.00           H  
HETATM   99  H24 UNL     1      -0.840   1.606   1.852  1.00  0.00           H  
HETATM  100  H25 UNL     1      -3.564  -0.326   0.668  1.00  0.00           H  
HETATM  101  H26 UNL     1      -3.050   0.015   2.834  1.00  0.00           H  
HETATM  102  H27 UNL     1      -2.666   1.760   2.722  1.00  0.00           H  
HETATM  103  H28 UNL     1      -5.108   0.345   2.628  1.00  0.00           H  
HETATM  104  H29 UNL     1      -4.260   2.434   0.446  1.00  0.00           H  
HETATM  105  H30 UNL     1      -5.957   2.393  -0.627  1.00  0.00           H  
HETATM  106  H31 UNL     1      -7.486   0.393  -3.301  1.00  0.00           H  
HETATM  107  H32 UNL     1      -4.671   0.547  -4.482  1.00  0.00           H  
HETATM  108  H33 UNL     1      -6.201   1.382  -5.042  1.00  0.00           H  
HETATM  109  H34 UNL     1      -7.146  -0.568  -5.397  1.00  0.00           H  
HETATM  110  H35 UNL     1      -6.469  -1.642  -2.993  1.00  0.00           H  
HETATM  111  H36 UNL     1      -4.417  -2.043  -2.873  1.00  0.00           H  
HETATM  112  H37 UNL     1      -5.454  -1.249  -0.490  1.00  0.00           H  
HETATM  113  H38 UNL     1      -5.872  -2.871   0.260  1.00  0.00           H  
HETATM  114  H39 UNL     1      -8.306  -2.852  -2.096  1.00  0.00           H  
HETATM  115  H40 UNL     1      -9.170  -5.773  -1.771  1.00  0.00           H  
HETATM  116  H41 UNL     1      -9.779  -4.467  -2.916  1.00  0.00           H  
HETATM  117  H42 UNL     1      -8.052  -5.923  -3.712  1.00  0.00           H  
HETATM  118  H43 UNL     1     -10.001  -2.359  -0.757  1.00  0.00           H  
HETATM  119  H44 UNL     1     -10.974  -4.550   0.290  1.00  0.00           H  
HETATM  120  H45 UNL     1      -9.388  -4.262   1.445  1.00  0.00           H  
HETATM  121  H46 UNL     1     -10.742  -2.005   1.105  1.00  0.00           H  
HETATM  122  H47 UNL     1      -7.702  -1.897   1.661  1.00  0.00           H  
HETATM  123  H48 UNL     1      -7.834  -4.299   2.688  1.00  0.00           H  
HETATM  124  H49 UNL     1      -7.729   0.672  -1.308  1.00  0.00           H  
HETATM  125  H50 UNL     1      -8.863   1.221  -0.072  1.00  0.00           H  
HETATM  126  H51 UNL     1      -7.619   1.168   3.273  1.00  0.00           H  
HETATM  127  H52 UNL     1      -8.884   0.504   5.199  1.00  0.00           H  
HETATM  128  H53 UNL     1     -10.288   0.001   4.218  1.00  0.00           H  
HETATM  129  H54 UNL     1      -7.615  -1.058   4.000  1.00  0.00           H  
HETATM  130  H55 UNL     1      -8.803   2.955   4.053  1.00  0.00           H  
HETATM  131  H56 UNL     1     -10.861   2.895   4.534  1.00  0.00           H  
HETATM  132  H57 UNL     1     -10.425   2.558   1.481  1.00  0.00           H  
HETATM  133  H58 UNL     1     -10.088   4.764   1.373  1.00  0.00           H  
HETATM  134  H59 UNL     1      -7.442   2.973   1.971  1.00  0.00           H  
HETATM  135  H60 UNL     1      -9.027   3.073  -0.425  1.00  0.00           H  
HETATM  136  H61 UNL     1      -2.110   1.848  -1.595  1.00  0.00           H  
HETATM  137  H62 UNL     1      -3.665   4.084  -0.659  1.00  0.00           H  
HETATM  138  H63 UNL     1      -2.015   3.314   1.047  1.00  0.00           H  
HETATM  139  H64 UNL     1      -0.871   4.575  -0.366  1.00  0.00           H  
HETATM  140  H65 UNL     1       1.893   3.333   1.253  1.00  0.00           H  
HETATM  141  H66 UNL     1       2.326   2.907  -0.411  1.00  0.00           H  
HETATM  142  H67 UNL     1       4.351   3.137   0.846  1.00  0.00           H  
HETATM  143  H68 UNL     1       3.705   2.064   2.138  1.00  0.00           H  
HETATM  144  H69 UNL     1       3.086   1.323  -1.422  1.00  0.00           H  
HETATM  145  H70 UNL     1       4.606   0.536  -1.783  1.00  0.00           H  
HETATM  146  H71 UNL     1       4.531   2.335  -1.363  1.00  0.00           H  
HETATM  147  H72 UNL     1       5.545   0.704   1.981  1.00  0.00           H  
HETATM  148  H73 UNL     1       6.310   2.799  -0.043  1.00  0.00           H  
HETATM  149  H74 UNL     1       6.354   2.793   1.721  1.00  0.00           H  
HETATM  150  H75 UNL     1       8.538   2.646   1.075  1.00  0.00           H  
HETATM  151  H76 UNL     1       8.025   1.018   1.750  1.00  0.00           H  
HETATM  152  H77 UNL     1       6.952   2.108  -1.842  1.00  0.00           H  
HETATM  153  H78 UNL     1       8.636   2.040  -2.361  1.00  0.00           H  
HETATM  154  H79 UNL     1       8.176   3.219  -1.049  1.00  0.00           H  
HETATM  155  H80 UNL     1      10.312   1.478  -1.097  1.00  0.00           H  
HETATM  156  H81 UNL     1       9.783  -0.525   1.179  1.00  0.00           H  
HETATM  157  H82 UNL     1      10.622   1.602   1.940  1.00  0.00           H  
HETATM  158  H83 UNL     1      12.133   0.696   1.672  1.00  0.00           H  
HETATM  159  H84 UNL     1      11.509   1.878   0.417  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3    7   79
CONECT    3    4   80   81
CONECT    4    5   82   83
CONECT    5    6    8   74
CONECT    6    7
CONECT    7   84   85
CONECT    8    9
CONECT    9   10   73   86
CONECT   10   11   87   88
CONECT   11   12   71   89
CONECT   12   13   68   90
CONECT   13   14   91   92
CONECT   14   15   16   93
CONECT   15   94
CONECT   16   17   66   95
CONECT   17   18   96   97
CONECT   18   19   64   98
CONECT   19   20
CONECT   20   21   62   99
CONECT   21   22
CONECT   22   23   25  100
CONECT   23   24  101  102
CONECT   24  103
CONECT   25   26   60  104
CONECT   26   27
CONECT   27   28   47  105
CONECT   28   29
CONECT   29   30   32  106
CONECT   30   31  107  108
CONECT   31  109
CONECT   32   33   34  110
CONECT   33  111
CONECT   34   35   47  112
CONECT   35   36
CONECT   36   37   45  113
CONECT   37   38
CONECT   38   39   41  114
CONECT   39   40  115  116
CONECT   40  117
CONECT   41   42   43  118
CONECT   42  119
CONECT   43   44   45  120
CONECT   44  121
CONECT   45   46  122
CONECT   46  123
CONECT   47   48  124
CONECT   48   49
CONECT   49   50   58  125
CONECT   50   51
CONECT   51   52   54  126
CONECT   52   53  127  128
CONECT   53  129
CONECT   54   55   56  130
CONECT   55  131
CONECT   56   57   58  132
CONECT   57  133
CONECT   58   59  134
CONECT   59  135
CONECT   60   61   62  136
CONECT   61  137
CONECT   62   63  138
CONECT   63  139
CONECT   64   65  140  141
CONECT   65   66  142  143
CONECT   66   67   68
CONECT   67  144  145  146
CONECT   68   69  147
CONECT   69   70  148  149
CONECT   70   71  150  151
CONECT   71   72   73
CONECT   72  152  153  154
CONECT   73   74  155
CONECT   74   75  156
CONECT   75  157  158  159
END
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SMILES for HMDB0029769 (Isoeruboside B)

CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1
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INCHI for HMDB0029769 (Isoeruboside B)

InChI=1S/C51H84O24/c1-19-5-10-51(66-18-19)20(2)32-27(75-51)13-24-22-12-26(56)25-11-21(6-8-49(25,3)23(22)7-9-50(24,32)4)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Iso-eruboside bHMDB
Isoeruboside bMeSH
Chemical FormulaC51H84O24
Average Molecular Weight1081.1983
Monoisotopic Molecular Weight1080.535253616
IUPAC Name2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number186545-52-8
SMILES
CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1
InChI Identifier
InChI=1S/C51H84O24/c1-19-5-10-51(66-18-19)20(2)32-27(75-51)13-24-22-12-26(56)25-11-21(6-8-49(25,3)23(22)7-9-50(24,32)4)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3
InChI KeyZQEKBPUAGJKEQO-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
  • Triterpenoid
  • Spirostane skeleton
  • Oligosaccharide
  • 6-hydroxysteroid
  • Hydroxysteroid
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Cyclic alcohol
  • Tetrahydrofuran
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Polyol
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point310 - 312 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.05 g/LALOGPS
logP-0.92ALOGPS
logP-3.1ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area375.52 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity250.66 m³·mol⁻¹ChemAxon
Polarizability115.1 ųChemAxon
Number of Rings10ChemAxon
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-2H]-359.93630932474
DeepCCS[M+Na]+334.00230932474
AllCCS[M+H]+302.132859911
AllCCS[M+H-H2O]+302.832859911
AllCCS[M+NH4]+301.432859911
AllCCS[M+Na]+301.232859911
AllCCS[M-H]-302.132859911
AllCCS[M+Na-2H]-308.332859911
AllCCS[M+HCOO]-315.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeruboside B 10V, Positive-QTOFsplash10-0wn9-6000540109-e728089453dbc8837aee2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeruboside B 20V, Positive-QTOFsplash10-100r-2111940406-be0b4d854adfa1d765e22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeruboside B 40V, Positive-QTOFsplash10-0kai-5101920404-21c765bc3ee382e8373c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeruboside B 10V, Negative-QTOFsplash10-0400-9200330032-47591d966c1c4ec301182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeruboside B 20V, Negative-QTOFsplash10-03gj-9402840142-928d0b2e406edd289a092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeruboside B 40V, Negative-QTOFsplash10-005c-6702920101-3bf4309b3be70d363ea42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeruboside B 10V, Negative-QTOFsplash10-004i-9000010000-a3b71676690d8c537d862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeruboside B 20V, Negative-QTOFsplash10-056r-9000000001-043618ee6d858389f9942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeruboside B 40V, Negative-QTOFsplash10-0avu-9002020104-6d6af56cdb04c088a88a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeruboside B 10V, Positive-QTOFsplash10-01q9-9000100003-fdf4ce08ef7545330aaa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeruboside B 20V, Positive-QTOFsplash10-02as-9106320007-3e6cd9ef3592a630b2382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeruboside B 40V, Positive-QTOFsplash10-0a4i-9111520023-568bdba0ecfab0fb80bb2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000976
KNApSAcK IDNot Available
Chemspider ID168748
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound194485
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.