Showing metabocard for Phaseoloside E (HMDB0039411)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 00:51:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039411 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Phaseoloside E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Phaseoloside E belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Phaseoloside E. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0039411 (Phaseoloside E)
Mrv0541 05061311072D
118130 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0039411 (Phaseoloside E)HMDB0039411
RDKit 3D
Phaseoloside E
242254 0 0 0 0 0 0 0 0999 V2000
-8.4081 1.0691 -5.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0039411 (Phaseoloside E)
Mrv0541 05061311072D
118130 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
HMDB0039411
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OCC2OC(OC3C(O)C(O)C(OC4C(O)C(O)COC4OC4C(O)C(OC5CCC6(C)C(CCC7(C)C6C=CC6C8CC(C)(C)CCC8(C)C=CC76C)C5(C)CO)OC(C4O)C(O)=O)OC3CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C77H124O41/c1-27-39(84)43(88)49(94)64(105-27)104-25-35-42(87)45(90)62(118-68-52(97)47(92)57(33(22-80)108-68)113-66-51(96)46(91)56(32(21-79)107-66)112-65-50(95)44(89)41(86)31(20-78)106-65)71(110-35)114-58-34(23-81)109-67(53(98)48(58)93)117-61-40(85)30(83)24-103-70(61)115-59-54(99)60(63(101)102)116-69(55(59)100)111-38-12-13-74(5)36(75(38,6)26-82)11-14-77(8)37(74)10-9-28-29-19-72(2,3)15-16-73(29,4)17-18-76(28,77)7/h9-10,17-18,27-62,64-71,78-100H,11-16,19-26H2,1-8H3,(H,101,102)
> <INCHI_KEY>
PZPHULADDDWLGC-UHFFFAOYSA-N
> <FORMULA>
C77H124O41
> <MOLECULAR_WEIGHT>
1705.7839
> <EXACT_MASS>
1704.76180347
> <JCHEM_ACCEPTOR_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
171.91226328366872
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-[(3-{[5-({3-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,8a,9,10,11,12,12a,12b,14a,14b-octadecahydropicen-3-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-0.42
> <JCHEM_LOGP>
-6.3650598729999945
> <ALOGPS_LOGS>
-2.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.592710712814949
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3483467629006864
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947203754519145
> <JCHEM_POLAR_SURFACE_AREA>
650.2700000000004
> <JCHEM_REFRACTIVITY>
386.73279999999954
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.16e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-{[5-({3-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,9,10,12,12a,12b,14a-dodecahydropicen-3-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0039411 (Phaseoloside E)HMDB0039411
RDKit 3D
Phaseoloside E
242254 0 0 0 0 0 0 0 0999 V2000
-8.4081 1.0691 -5.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0708 -3.7216 4.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2914 6.6337 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0039411 (Phaseoloside E)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 -8.118 -10.843 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -23.132 8.817 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -25.112 8.817 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -25.455 3.787 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -17.453 3.787 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -17.109 -1.243 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -21.454 1.477 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -20.127 3.839 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -20.121 5.327 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -18.787 4.557 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -18.787 -0.063 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -14.786 2.247 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -16.120 3.017 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -20.121 0.707 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -25.455 6.867 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -25.455 5.327 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -24.122 3.017 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -22.788 2.247 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -22.788 6.867 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 15.889 -10.843 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 10.554 -4.683 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.219 -10.843 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.115 -1.603 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.450 3.017 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.783 -9.303 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -15.130 -1.243 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.784 -11.613 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -21.454 4.557 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -22.788 5.327 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.116 2.247 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 15.889 -9.303 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 10.554 -6.223 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 5.219 -9.303 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.449 -2.373 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.449 -8.533 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -17.453 0.707 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -18.787 3.017 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -14.786 0.707 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.784 -13.153 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.116 0.707 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 17.222 -8.533 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.116 -9.303 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.450 -13.923 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 17.222 -6.993 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 1.218 -8.533 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 11.888 -8.533 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 6.553 -6.993 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.783 -4.683 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.117 -13.153 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 15.889 -6.223 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 10.554 -9.303 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 5.219 -6.223 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.116 -3.913 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.451 2.247 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -10.785 -0.063 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 11.888 -6.993 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 6.553 -8.533 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.449 -3.913 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -9.451 0.707 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -10.785 3.017 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.450 -0.063 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 1.218 -6.993 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -10.785 4.557 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.117 -11.613 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 14.555 -6.993 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 9.220 -8.533 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.117 -2.373 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 3.886 -6.993 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -12.119 0.707 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.784 0.707 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.115 -6.223 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -24.122 7.637 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -24.122 4.557 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -17.453 2.247 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -16.120 -0.063 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -21.454 3.017 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -20.121 2.247 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 17.222 -11.613 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 9.220 -3.913 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 6.553 -11.613 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 1.218 -2.373 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -15.656 -2.690 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -2.783 3.017 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -8.118 -13.923 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -2.783 -0.063 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 18.556 -9.303 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -0.115 -10.843 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -5.450 -15.463 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 18.556 -6.223 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 2.552 -9.303 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 13.221 -9.303 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 7.887 -6.223 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -2.783 -6.223 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -2.783 -13.923 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 15.889 -4.683 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 10.554 -10.843 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 5.219 -4.683 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -5.450 -4.683 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -8.118 3.017 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -10.785 -1.603 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 -12.119 5.327 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -9.451 5.327 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -6.784 2.247 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -2.783 -10.843 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 -5.450 -10.843 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 14.555 -8.533 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 9.220 -6.993 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 3.886 -8.533 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 -2.783 -1.603 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 -1.449 -6.993 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 -13.452 -0.063 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 13.221 -6.223 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 7.887 -9.303 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 -0.116 -4.683 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 -8.118 -0.063 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 -12.119 2.247 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 -5.450 -1.603 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 2.552 -6.223 0.000 0.00 0.00 O+0 CONECT 1 27 CONECT 2 72 CONECT 3 72 CONECT 4 73 CONECT 5 74 CONECT 6 75 CONECT 7 76 CONECT 8 77 CONECT 9 10 28 CONECT 10 9 37 CONECT 11 14 36 CONECT 12 13 38 CONECT 13 12 74 CONECT 14 11 77 CONECT 15 16 72 CONECT 16 15 73 CONECT 17 18 73 CONECT 18 17 76 CONECT 19 29 72 CONECT 20 31 78 CONECT 21 32 79 CONECT 22 33 80 CONECT 23 34 81 CONECT 24 30 103 CONECT 25 35 104 CONECT 26 75 82 CONECT 27 1 39 105 CONECT 28 9 29 76 CONECT 29 19 28 73 CONECT 30 24 40 83 CONECT 31 20 41 106 CONECT 32 21 56 107 CONECT 33 22 57 108 CONECT 34 23 58 109 CONECT 35 25 42 110 CONECT 36 11 74 75 CONECT 37 10 74 77 CONECT 38 12 75 111 CONECT 39 27 43 84 CONECT 40 30 61 85 CONECT 41 31 44 86 CONECT 42 35 45 87 CONECT 43 39 49 88 CONECT 44 41 50 89 CONECT 45 42 62 90 CONECT 46 51 56 91 CONECT 47 52 57 92 CONECT 48 53 58 93 CONECT 49 43 64 94 CONECT 50 44 65 95 CONECT 51 46 66 96 CONECT 52 47 68 97 CONECT 53 48 67 98 CONECT 54 59 60 99 CONECT 55 59 69 100 CONECT 56 32 46 112 CONECT 57 33 47 113 CONECT 58 34 48 114 CONECT 59 54 55 115 CONECT 60 54 63 116 CONECT 61 40 70 117 CONECT 62 45 71 118 CONECT 63 60 101 102 CONECT 64 49 104 105 CONECT 65 50 106 112 CONECT 66 51 107 113 CONECT 67 53 109 117 CONECT 68 52 108 118 CONECT 69 55 111 116 CONECT 70 61 103 115 CONECT 71 62 110 114 CONECT 72 2 3 15 19 CONECT 73 4 16 17 29 CONECT 74 5 13 36 37 CONECT 75 6 26 36 38 CONECT 76 7 18 28 77 CONECT 77 8 14 37 76 CONECT 78 20 CONECT 79 21 CONECT 80 22 CONECT 81 23 CONECT 82 26 CONECT 83 30 CONECT 84 39 CONECT 85 40 CONECT 86 41 CONECT 87 42 CONECT 88 43 CONECT 89 44 CONECT 90 45 CONECT 91 46 CONECT 92 47 CONECT 93 48 CONECT 94 49 CONECT 95 50 CONECT 96 51 CONECT 97 52 CONECT 98 53 CONECT 99 54 CONECT 100 55 CONECT 101 63 CONECT 102 63 CONECT 103 24 70 CONECT 104 25 64 CONECT 105 27 64 CONECT 106 31 65 CONECT 107 32 66 CONECT 108 33 68 CONECT 109 34 67 CONECT 110 35 71 CONECT 111 38 69 CONECT 112 56 65 CONECT 113 57 66 CONECT 114 58 71 CONECT 115 59 70 CONECT 116 60 69 CONECT 117 61 67 CONECT 118 62 68 MASTER 0 0 0 0 0 0 0 0 118 0 260 0 END 3D PDB for HMDB0039411 (Phaseoloside E)COMPND HMDB0039411 HETATM 1 C1 UNL 1 -8.408 1.069 -5.662 1.00 0.00 C HETATM 2 C2 UNL 1 -8.344 2.490 -5.175 1.00 0.00 C HETATM 3 O1 UNL 1 -7.127 3.012 -5.527 1.00 0.00 O HETATM 4 C3 UNL 1 -6.273 3.224 -4.461 1.00 0.00 C HETATM 5 O2 UNL 1 -4.989 3.421 -4.974 1.00 0.00 O HETATM 6 C4 UNL 1 -4.486 4.686 -4.629 1.00 0.00 C HETATM 7 C5 UNL 1 -3.105 4.811 -5.222 1.00 0.00 C HETATM 8 O3 UNL 1 -2.289 3.783 -4.730 1.00 0.00 O HETATM 9 C6 UNL 1 -0.973 3.945 -5.211 1.00 0.00 C HETATM 10 O4 UNL 1 -0.400 2.676 -5.174 1.00 0.00 O HETATM 11 C7 UNL 1 -0.114 2.199 -6.445 1.00 0.00 C HETATM 12 C8 UNL 1 1.291 1.762 -6.660 1.00 0.00 C HETATM 13 C9 UNL 1 2.316 2.839 -6.716 1.00 0.00 C HETATM 14 O5 UNL 1 3.557 2.300 -7.125 1.00 0.00 O HETATM 15 O6 UNL 1 1.678 0.774 -5.756 1.00 0.00 O HETATM 16 C10 UNL 1 0.983 -0.414 -5.969 1.00 0.00 C HETATM 17 O7 UNL 1 0.837 -1.039 -4.734 1.00 0.00 O HETATM 18 C11 UNL 1 1.611 -2.160 -4.600 1.00 0.00 C HETATM 19 C12 UNL 1 0.841 -3.403 -4.244 1.00 0.00 C HETATM 20 O8 UNL 1 0.287 -3.261 -2.974 1.00 0.00 O HETATM 21 C13 UNL 1 -1.066 -3.392 -2.937 1.00 0.00 C HETATM 22 C14 UNL 1 -1.738 -2.182 -2.407 1.00 0.00 C HETATM 23 O9 UNL 1 -2.368 -1.513 -3.492 1.00 0.00 O HETATM 24 C15 UNL 1 -2.861 -2.481 -1.422 1.00 0.00 C HETATM 25 O10 UNL 1 -2.253 -2.752 -0.195 1.00 0.00 O HETATM 26 C16 UNL 1 -2.663 -1.914 0.812 1.00 0.00 C HETATM 27 C17 UNL 1 -1.495 -0.965 1.103 1.00 0.00 C HETATM 28 C18 UNL 1 -2.043 0.145 1.982 1.00 0.00 C HETATM 29 C19 UNL 1 -2.606 -0.381 3.276 1.00 0.00 C HETATM 30 C20 UNL 1 -4.017 0.183 3.349 1.00 0.00 C HETATM 31 C21 UNL 1 -2.640 -1.898 3.323 1.00 0.00 C HETATM 32 C22 UNL 1 -1.433 -2.523 3.891 1.00 0.00 C HETATM 33 C23 UNL 1 -0.300 -1.703 4.361 1.00 0.00 C HETATM 34 C24 UNL 1 -0.548 -0.264 4.726 1.00 0.00 C HETATM 35 C25 UNL 1 0.455 0.577 3.913 1.00 0.00 C HETATM 36 C26 UNL 1 -1.930 0.176 4.516 1.00 0.00 C HETATM 37 C27 UNL 1 -2.816 -0.191 5.647 1.00 0.00 C HETATM 38 C28 UNL 1 -2.343 -0.565 6.796 1.00 0.00 C HETATM 39 C29 UNL 1 -0.935 -0.693 7.189 1.00 0.00 C HETATM 40 C30 UNL 1 -0.778 -0.139 8.563 1.00 0.00 C HETATM 41 C31 UNL 1 -0.071 -1.064 9.560 1.00 0.00 C HETATM 42 C32 UNL 1 -0.482 -0.588 10.926 1.00 0.00 C HETATM 43 C33 UNL 1 0.569 -1.108 11.907 1.00 0.00 C HETATM 44 C34 UNL 1 -1.765 -1.357 11.283 1.00 0.00 C HETATM 45 C35 UNL 1 -0.681 0.840 11.135 1.00 0.00 C HETATM 46 C36 UNL 1 -0.837 1.766 9.991 1.00 0.00 C HETATM 47 C37 UNL 1 -0.124 1.164 8.743 1.00 0.00 C HETATM 48 C38 UNL 1 1.304 1.188 9.191 1.00 0.00 C HETATM 49 C39 UNL 1 -0.291 2.028 7.581 1.00 0.00 C HETATM 50 C40 UNL 1 -0.286 1.494 6.365 1.00 0.00 C HETATM 51 C41 UNL 1 -0.116 0.023 6.156 1.00 0.00 C HETATM 52 C42 UNL 1 1.339 -0.412 6.186 1.00 0.00 C HETATM 53 C43 UNL 1 -3.188 -2.523 2.058 1.00 0.00 C HETATM 54 C44 UNL 1 -4.729 -2.481 2.077 1.00 0.00 C HETATM 55 C45 UNL 1 -2.894 -4.007 2.079 1.00 0.00 C HETATM 56 O11 UNL 1 -3.543 -4.664 0.995 1.00 0.00 O HETATM 57 O12 UNL 1 -3.646 -3.543 -1.769 1.00 0.00 O HETATM 58 C46 UNL 1 -3.059 -4.618 -2.356 1.00 0.00 C HETATM 59 C47 UNL 1 -3.431 -4.824 -3.762 1.00 0.00 C HETATM 60 O13 UNL 1 -2.944 -5.771 -4.403 1.00 0.00 O HETATM 61 O14 UNL 1 -4.318 -3.967 -4.371 1.00 0.00 O HETATM 62 C48 UNL 1 -1.532 -4.633 -2.200 1.00 0.00 C HETATM 63 O15 UNL 1 -1.094 -5.749 -2.899 1.00 0.00 O HETATM 64 O16 UNL 1 1.659 -4.501 -4.336 1.00 0.00 O HETATM 65 C49 UNL 1 2.957 -4.217 -4.015 1.00 0.00 C HETATM 66 C50 UNL 1 3.022 -3.226 -2.874 1.00 0.00 C HETATM 67 O17 UNL 1 4.374 -3.147 -2.472 1.00 0.00 O HETATM 68 C51 UNL 1 2.664 -1.878 -3.512 1.00 0.00 C HETATM 69 O18 UNL 1 2.235 -0.948 -2.603 1.00 0.00 O HETATM 70 C52 UNL 1 -0.256 -0.307 -6.769 1.00 0.00 C HETATM 71 O19 UNL 1 -0.066 -0.783 -8.097 1.00 0.00 O HETATM 72 C53 UNL 1 -0.987 0.982 -6.753 1.00 0.00 C HETATM 73 O20 UNL 1 -2.083 0.931 -5.907 1.00 0.00 O HETATM 74 C54 UNL 1 -0.300 4.982 -4.389 1.00 0.00 C HETATM 75 O21 UNL 1 0.273 4.395 -3.268 1.00 0.00 O HETATM 76 C55 UNL 1 1.569 4.863 -3.003 1.00 0.00 C HETATM 77 O22 UNL 1 2.411 3.767 -3.109 1.00 0.00 O HETATM 78 C56 UNL 1 3.727 4.018 -2.786 1.00 0.00 C HETATM 79 C57 UNL 1 4.500 4.833 -3.756 1.00 0.00 C HETATM 80 O23 UNL 1 4.038 6.099 -3.998 1.00 0.00 O HETATM 81 C58 UNL 1 3.846 4.524 -1.346 1.00 0.00 C HETATM 82 O24 UNL 1 3.602 3.426 -0.549 1.00 0.00 O HETATM 83 C59 UNL 1 4.723 3.045 0.229 1.00 0.00 C HETATM 84 O25 UNL 1 4.385 2.999 1.506 1.00 0.00 O HETATM 85 C60 UNL 1 4.691 2.033 2.380 1.00 0.00 C HETATM 86 C61 UNL 1 5.192 2.624 3.727 1.00 0.00 C HETATM 87 O26 UNL 1 6.318 3.391 3.524 1.00 0.00 O HETATM 88 C62 UNL 1 5.564 0.922 1.942 1.00 0.00 C HETATM 89 O27 UNL 1 4.808 -0.248 1.708 1.00 0.00 O HETATM 90 C63 UNL 1 5.224 -1.331 2.437 1.00 0.00 C HETATM 91 O28 UNL 1 4.143 -1.888 3.100 1.00 0.00 O HETATM 92 C64 UNL 1 4.409 -3.031 3.804 1.00 0.00 C HETATM 93 C65 UNL 1 3.071 -3.722 4.106 1.00 0.00 C HETATM 94 O29 UNL 1 2.390 -4.052 2.934 1.00 0.00 O HETATM 95 C66 UNL 1 5.239 -4.059 3.104 1.00 0.00 C HETATM 96 O30 UNL 1 5.832 -4.896 4.050 1.00 0.00 O HETATM 97 C67 UNL 1 6.310 -3.491 2.222 1.00 0.00 C HETATM 98 O31 UNL 1 7.372 -2.953 2.964 1.00 0.00 O HETATM 99 C68 UNL 1 5.632 -2.395 1.393 1.00 0.00 C HETATM 100 O32 UNL 1 4.445 -2.935 0.905 1.00 0.00 O HETATM 101 C69 UNL 1 6.294 1.165 0.632 1.00 0.00 C HETATM 102 O33 UNL 1 7.293 2.101 0.889 1.00 0.00 O HETATM 103 C70 UNL 1 5.345 1.787 -0.375 1.00 0.00 C HETATM 104 O34 UNL 1 4.313 0.887 -0.593 1.00 0.00 O HETATM 105 C71 UNL 1 2.906 5.641 -1.051 1.00 0.00 C HETATM 106 O35 UNL 1 2.794 5.756 0.349 1.00 0.00 O HETATM 107 C72 UNL 1 1.542 5.342 -1.575 1.00 0.00 C HETATM 108 O36 UNL 1 0.661 6.415 -1.406 1.00 0.00 O HETATM 109 C73 UNL 1 -1.391 5.911 -3.810 1.00 0.00 C HETATM 110 O37 UNL 1 -1.952 5.398 -2.664 1.00 0.00 O HETATM 111 C74 UNL 1 -2.483 6.151 -4.840 1.00 0.00 C HETATM 112 O38 UNL 1 -2.046 6.855 -5.950 1.00 0.00 O HETATM 113 C75 UNL 1 -6.275 2.073 -3.472 1.00 0.00 C HETATM 114 O39 UNL 1 -5.845 0.899 -4.067 1.00 0.00 O HETATM 115 C76 UNL 1 -7.642 1.964 -2.833 1.00 0.00 C HETATM 116 O40 UNL 1 -7.633 2.673 -1.630 1.00 0.00 O HETATM 117 C77 UNL 1 -8.697 2.606 -3.720 1.00 0.00 C HETATM 118 O41 UNL 1 -9.875 1.885 -3.506 1.00 0.00 O HETATM 119 H1 UNL 1 -8.529 0.343 -4.851 1.00 0.00 H HETATM 120 H2 UNL 1 -7.506 0.782 -6.260 1.00 0.00 H HETATM 121 H3 UNL 1 -9.268 0.901 -6.374 1.00 0.00 H HETATM 122 H4 UNL 1 -9.122 3.066 -5.759 1.00 0.00 H HETATM 123 H5 UNL 1 -6.589 4.141 -3.912 1.00 0.00 H HETATM 124 H6 UNL 1 -4.489 4.738 -3.534 1.00 0.00 H HETATM 125 H7 UNL 1 -5.150 5.455 -5.083 1.00 0.00 H HETATM 126 H8 UNL 1 -3.114 4.747 -6.312 1.00 0.00 H HETATM 127 H9 UNL 1 -1.006 4.259 -6.278 1.00 0.00 H HETATM 128 H10 UNL 1 -0.374 2.989 -7.172 1.00 0.00 H HETATM 129 H11 UNL 1 1.312 1.255 -7.669 1.00 0.00 H HETATM 130 H12 UNL 1 2.080 3.598 -7.524 1.00 0.00 H HETATM 131 H13 UNL 1 2.409 3.451 -5.801 1.00 0.00 H HETATM 132 H14 UNL 1 4.201 2.367 -6.372 1.00 0.00 H HETATM 133 H15 UNL 1 1.712 -1.068 -6.548 1.00 0.00 H HETATM 134 H16 UNL 1 2.208 -2.313 -5.547 1.00 0.00 H HETATM 135 H17 UNL 1 0.049 -3.550 -5.019 1.00 0.00 H HETATM 136 H18 UNL 1 -1.403 -3.562 -3.999 1.00 0.00 H HETATM 137 H19 UNL 1 -1.031 -1.447 -1.975 1.00 0.00 H HETATM 138 H20 UNL 1 -1.752 -0.829 -3.852 1.00 0.00 H HETATM 139 H21 UNL 1 -3.534 -1.579 -1.336 1.00 0.00 H HETATM 140 H22 UNL 1 -3.471 -1.265 0.358 1.00 0.00 H HETATM 141 H23 UNL 1 -1.231 -0.485 0.152 1.00 0.00 H HETATM 142 H24 UNL 1 -0.646 -1.496 1.494 1.00 0.00 H HETATM 143 H25 UNL 1 -1.374 0.994 2.087 1.00 0.00 H HETATM 144 H26 UNL 1 -2.868 0.587 1.324 1.00 0.00 H HETATM 145 H27 UNL 1 -4.002 1.152 3.938 1.00 0.00 H HETATM 146 H28 UNL 1 -4.761 -0.509 3.738 1.00 0.00 H HETATM 147 H29 UNL 1 -4.360 0.566 2.335 1.00 0.00 H HETATM 148 H30 UNL 1 -3.473 -2.092 4.079 1.00 0.00 H HETATM 149 H31 UNL 1 -1.712 -3.296 4.686 1.00 0.00 H HETATM 150 H32 UNL 1 -0.998 -3.204 3.123 1.00 0.00 H HETATM 151 H33 UNL 1 0.595 -1.794 3.689 1.00 0.00 H HETATM 152 H34 UNL 1 0.085 -2.195 5.309 1.00 0.00 H HETATM 153 H35 UNL 1 0.107 1.601 3.725 1.00 0.00 H HETATM 154 H36 UNL 1 0.678 0.118 2.930 1.00 0.00 H HETATM 155 H37 UNL 1 1.431 0.711 4.420 1.00 0.00 H HETATM 156 H38 UNL 1 -1.945 1.283 4.398 1.00 0.00 H HETATM 157 H39 UNL 1 -3.936 -0.139 5.499 1.00 0.00 H HETATM 158 H40 UNL 1 -3.065 -0.833 7.609 1.00 0.00 H HETATM 159 H41 UNL 1 -0.630 -1.754 7.183 1.00 0.00 H HETATM 160 H42 UNL 1 -1.831 -0.128 9.006 1.00 0.00 H HETATM 161 H43 UNL 1 1.006 -1.120 9.417 1.00 0.00 H HETATM 162 H44 UNL 1 -0.451 -2.109 9.427 1.00 0.00 H HETATM 163 H45 UNL 1 0.492 -2.212 11.970 1.00 0.00 H HETATM 164 H46 UNL 1 1.591 -0.882 11.580 1.00 0.00 H HETATM 165 H47 UNL 1 0.430 -0.646 12.913 1.00 0.00 H HETATM 166 H48 UNL 1 -1.723 -2.369 10.821 1.00 0.00 H HETATM 167 H49 UNL 1 -1.808 -1.436 12.388 1.00 0.00 H HETATM 168 H50 UNL 1 -2.595 -0.782 10.855 1.00 0.00 H HETATM 169 H51 UNL 1 -1.613 0.988 11.766 1.00 0.00 H HETATM 170 H52 UNL 1 0.112 1.255 11.831 1.00 0.00 H HETATM 171 H53 UNL 1 -1.884 1.875 9.703 1.00 0.00 H HETATM 172 H54 UNL 1 -0.362 2.749 10.207 1.00 0.00 H HETATM 173 H55 UNL 1 1.683 2.225 8.939 1.00 0.00 H HETATM 174 H56 UNL 1 2.003 0.501 8.772 1.00 0.00 H HETATM 175 H57 UNL 1 1.442 1.140 10.304 1.00 0.00 H HETATM 176 H58 UNL 1 -0.421 3.126 7.698 1.00 0.00 H HETATM 177 H59 UNL 1 -0.416 2.208 5.553 1.00 0.00 H HETATM 178 H60 UNL 1 1.441 -1.093 7.081 1.00 0.00 H HETATM 179 H61 UNL 1 2.031 0.453 6.351 1.00 0.00 H HETATM 180 H62 UNL 1 1.683 -0.989 5.342 1.00 0.00 H HETATM 181 H63 UNL 1 -5.127 -3.312 1.419 1.00 0.00 H HETATM 182 H64 UNL 1 -5.153 -1.582 1.661 1.00 0.00 H HETATM 183 H65 UNL 1 -5.030 -2.772 3.097 1.00 0.00 H HETATM 184 H66 UNL 1 -1.827 -4.258 1.841 1.00 0.00 H HETATM 185 H67 UNL 1 -3.276 -4.523 2.980 1.00 0.00 H HETATM 186 H68 UNL 1 -3.732 -5.618 1.244 1.00 0.00 H HETATM 187 H69 UNL 1 -3.406 -5.529 -1.807 1.00 0.00 H HETATM 188 H70 UNL 1 -4.611 -3.069 -4.013 1.00 0.00 H HETATM 189 H71 UNL 1 -1.319 -4.646 -1.138 1.00 0.00 H HETATM 190 H72 UNL 1 -1.579 -6.563 -2.608 1.00 0.00 H HETATM 191 H73 UNL 1 3.490 -3.719 -4.865 1.00 0.00 H HETATM 192 H74 UNL 1 3.544 -5.141 -3.751 1.00 0.00 H HETATM 193 H75 UNL 1 2.384 -3.470 -2.023 1.00 0.00 H HETATM 194 H76 UNL 1 4.896 -3.919 -2.831 1.00 0.00 H HETATM 195 H77 UNL 1 3.561 -1.514 -4.018 1.00 0.00 H HETATM 196 H78 UNL 1 2.083 -1.390 -1.714 1.00 0.00 H HETATM 197 H79 UNL 1 -0.974 -1.082 -6.347 1.00 0.00 H HETATM 198 H80 UNL 1 -0.633 -0.218 -8.663 1.00 0.00 H HETATM 199 H81 UNL 1 -1.424 1.117 -7.788 1.00 0.00 H HETATM 200 H82 UNL 1 -2.750 0.279 -6.173 1.00 0.00 H HETATM 201 H83 UNL 1 0.419 5.638 -4.928 1.00 0.00 H HETATM 202 H84 UNL 1 1.799 5.648 -3.721 1.00 0.00 H HETATM 203 H85 UNL 1 4.224 3.000 -2.769 1.00 0.00 H HETATM 204 H86 UNL 1 4.634 4.228 -4.681 1.00 0.00 H HETATM 205 H87 UNL 1 5.536 4.944 -3.340 1.00 0.00 H HETATM 206 H88 UNL 1 4.575 6.810 -3.546 1.00 0.00 H HETATM 207 H89 UNL 1 4.917 4.821 -1.214 1.00 0.00 H HETATM 208 H90 UNL 1 5.475 3.873 0.031 1.00 0.00 H HETATM 209 H91 UNL 1 3.692 1.570 2.706 1.00 0.00 H HETATM 210 H92 UNL 1 4.345 3.162 4.164 1.00 0.00 H HETATM 211 H93 UNL 1 5.465 1.783 4.392 1.00 0.00 H HETATM 212 H94 UNL 1 6.105 4.066 2.804 1.00 0.00 H HETATM 213 H95 UNL 1 6.324 0.634 2.724 1.00 0.00 H HETATM 214 H96 UNL 1 6.074 -1.136 3.117 1.00 0.00 H HETATM 215 H97 UNL 1 4.856 -2.809 4.799 1.00 0.00 H HETATM 216 H98 UNL 1 3.291 -4.696 4.630 1.00 0.00 H HETATM 217 H99 UNL 1 2.431 -3.138 4.765 1.00 0.00 H HETATM 218 HA0 UNL 1 1.411 -3.943 3.045 1.00 0.00 H HETATM 219 HA1 UNL 1 4.553 -4.649 2.455 1.00 0.00 H HETATM 220 HA2 UNL 1 5.410 -4.835 4.938 1.00 0.00 H HETATM 221 HA3 UNL 1 6.625 -4.256 1.511 1.00 0.00 H HETATM 222 HA4 UNL 1 8.118 -3.599 3.043 1.00 0.00 H HETATM 223 HA5 UNL 1 6.291 -2.002 0.625 1.00 0.00 H HETATM 224 HA6 UNL 1 3.659 -2.344 1.050 1.00 0.00 H HETATM 225 HA7 UNL 1 6.750 0.279 0.205 1.00 0.00 H HETATM 226 HA8 UNL 1 7.962 1.762 1.553 1.00 0.00 H HETATM 227 HA9 UNL 1 5.839 1.985 -1.338 1.00 0.00 H HETATM 228 HB0 UNL 1 4.072 0.882 -1.563 1.00 0.00 H HETATM 229 HB1 UNL 1 3.291 6.634 -1.394 1.00 0.00 H HETATM 230 HB2 UNL 1 1.872 5.824 0.662 1.00 0.00 H HETATM 231 HB3 UNL 1 1.123 4.521 -0.928 1.00 0.00 H HETATM 232 HB4 UNL 1 0.863 6.997 -0.658 1.00 0.00 H HETATM 233 HB5 UNL 1 -0.915 6.877 -3.597 1.00 0.00 H HETATM 234 HB6 UNL 1 -2.251 6.179 -2.110 1.00 0.00 H HETATM 235 HB7 UNL 1 -3.271 6.741 -4.346 1.00 0.00 H HETATM 236 HB8 UNL 1 -2.557 6.550 -6.752 1.00 0.00 H HETATM 237 HB9 UNL 1 -5.543 2.316 -2.674 1.00 0.00 H HETATM 238 HC0 UNL 1 -4.846 0.820 -4.007 1.00 0.00 H HETATM 239 HC1 UNL 1 -7.895 0.916 -2.577 1.00 0.00 H HETATM 240 HC2 UNL 1 -6.808 2.504 -1.125 1.00 0.00 H HETATM 241 HC3 UNL 1 -8.798 3.652 -3.422 1.00 0.00 H HETATM 242 HC4 UNL 1 -9.975 1.789 -2.509 1.00 0.00 H CONECT 1 2 119 120 121 CONECT 2 3 117 122 CONECT 3 4 CONECT 4 5 113 123 CONECT 5 6 CONECT 6 7 124 125 CONECT 7 8 111 126 CONECT 8 9 CONECT 9 10 74 127 CONECT 10 11 CONECT 11 12 72 128 CONECT 12 13 15 129 CONECT 13 14 130 131 CONECT 14 132 CONECT 15 16 CONECT 16 17 70 133 CONECT 17 18 CONECT 18 19 68 134 CONECT 19 20 64 135 CONECT 20 21 CONECT 21 22 62 136 CONECT 22 23 24 137 CONECT 23 138 CONECT 24 25 57 139 CONECT 25 26 CONECT 26 27 53 140 CONECT 27 28 141 142 CONECT 28 29 143 144 CONECT 29 30 31 36 CONECT 30 145 146 147 CONECT 31 32 53 148 CONECT 32 33 149 150 CONECT 33 34 151 152 CONECT 34 35 36 51 CONECT 35 153 154 155 CONECT 36 37 156 CONECT 37 38 38 157 CONECT 38 39 158 CONECT 39 40 51 159 CONECT 40 41 47 160 CONECT 41 42 161 162 CONECT 42 43 44 45 CONECT 43 163 164 165 CONECT 44 166 167 168 CONECT 45 46 169 170 CONECT 46 47 171 172 CONECT 47 48 49 CONECT 48 173 174 175 CONECT 49 50 50 176 CONECT 50 51 177 CONECT 51 52 CONECT 52 178 179 180 CONECT 53 54 55 CONECT 54 181 182 183 CONECT 55 56 184 185 CONECT 56 186 CONECT 57 58 CONECT 58 59 62 187 CONECT 59 60 60 61 CONECT 61 188 CONECT 62 63 189 CONECT 63 190 CONECT 64 65 CONECT 65 66 191 192 CONECT 66 67 68 193 CONECT 67 194 CONECT 68 69 195 CONECT 69 196 CONECT 70 71 72 197 CONECT 71 198 CONECT 72 73 199 CONECT 73 200 CONECT 74 75 109 201 CONECT 75 76 CONECT 76 77 107 202 CONECT 77 78 CONECT 78 79 81 203 CONECT 79 80 204 205 CONECT 80 206 CONECT 81 82 105 207 CONECT 82 83 CONECT 83 84 103 208 CONECT 84 85 CONECT 85 86 88 209 CONECT 86 87 210 211 CONECT 87 212 CONECT 88 89 101 213 CONECT 89 90 CONECT 90 91 99 214 CONECT 91 92 CONECT 92 93 95 215 CONECT 93 94 216 217 CONECT 94 218 CONECT 95 96 97 219 CONECT 96 220 CONECT 97 98 99 221 CONECT 98 222 CONECT 99 100 223 CONECT 100 224 CONECT 101 102 103 225 CONECT 102 226 CONECT 103 104 227 CONECT 104 228 CONECT 105 106 107 229 CONECT 106 230 CONECT 107 108 231 CONECT 108 232 CONECT 109 110 111 233 CONECT 110 234 CONECT 111 112 235 CONECT 112 236 CONECT 113 114 115 237 CONECT 114 238 CONECT 115 116 117 239 CONECT 116 240 CONECT 117 118 241 CONECT 118 242 END SMILES for HMDB0039411 (Phaseoloside E)CC1OC(OCC2OC(OC3C(O)C(O)C(OC4C(O)C(O)COC4OC4C(O)C(OC5CCC6(C)C(CCC7(C)C6C=CC6C8CC(C)(C)CCC8(C)C=CC76C)C5(C)CO)OC(C4O)C(O)=O)OC3CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O INCHI for HMDB0039411 (Phaseoloside E)InChI=1S/C77H124O41/c1-27-39(84)43(88)49(94)64(105-27)104-25-35-42(87)45(90)62(118-68-52(97)47(92)57(33(22-80)108-68)113-66-51(96)46(91)56(32(21-79)107-66)112-65-50(95)44(89)41(86)31(20-78)106-65)71(110-35)114-58-34(23-81)109-67(53(98)48(58)93)117-61-40(85)30(83)24-103-70(61)115-59-54(99)60(63(101)102)116-69(55(59)100)111-38-12-13-74(5)36(75(38,6)26-82)11-14-77(8)37(74)10-9-28-29-19-72(2,3)15-16-73(29,4)17-18-76(28,77)7/h9-10,17-18,27-62,64-71,78-100H,11-16,19-26H2,1-8H3,(H,101,102) 3D Structure for HMDB0039411 (Phaseoloside E) | 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| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C77H124O41 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1705.7839 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1704.76180347 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-[(3-{[5-({3-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,8a,9,10,11,12,12a,12b,14a,14b-octadecahydropicen-3-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-[(3-{[5-({3-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,9,10,12,12a,12b,14a-dodecahydropicen-3-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 30915-09-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OCC2OC(OC3C(O)C(O)C(OC4C(O)C(O)COC4OC4C(O)C(OC5CCC6(C)C(CCC7(C)C6C=CC6C8CC(C)(C)CCC8(C)C=CC76C)C5(C)CO)OC(C4O)C(O)=O)OC3CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C77H124O41/c1-27-39(84)43(88)49(94)64(105-27)104-25-35-42(87)45(90)62(118-68-52(97)47(92)57(33(22-80)108-68)113-66-51(96)46(91)56(32(21-79)107-66)112-65-50(95)44(89)41(86)31(20-78)106-65)71(110-35)114-58-34(23-81)109-67(53(98)48(58)93)117-61-40(85)30(83)24-103-70(61)115-59-54(99)60(63(101)102)116-69(55(59)100)111-38-12-13-74(5)36(75(38,6)26-82)11-14-77(8)37(74)10-9-28-29-19-72(2,3)15-16-73(29,4)17-18-76(28,77)7/h9-10,17-18,27-62,64-71,78-100H,11-16,19-26H2,1-8H3,(H,101,102) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PZPHULADDDWLGC-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB018988 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00057340 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131752638 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
