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Showing metabocard for Mabioside E (HMDB0040654)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:13:03 UTC
Update Date2022-03-07 02:56:41 UTC
HMDB IDHMDB0040654
Secondary Accession Numbers
  • HMDB40654
Metabolite Identification
Common NameMabioside E
DescriptionMabioside E belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Mabioside E is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863573
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040654 (Mabioside E)


  Mrv0541 09121202132D          

 71 79  0  0  0  0            999 V2000
   -2.5672    0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010   -0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340   -0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336   -0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 66 67  1  0  0  0  0
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 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040654 (Mabioside E)

HMDB0040654
     RDKit          3D
Mabioside E
149157  0  0  0  0  0  0  0  0999 V2000
  -11.1729    0.3376   -4.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9723    0.0291   -2.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0172    0.4538   -1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7543   -0.7020   -2.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0731   -1.1060   -3.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7717    0.0536   -1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3643    0.7775   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4513    0.9921    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6458    2.3607    1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6595   -0.0289    1.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1759   -0.2212    2.2533 S   0  0  0  0  0  6  0  0  0  0  0  0
  -11.0718    0.9753    2.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1851   -0.6846    3.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9183   -1.4830    1.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0785    0.8899    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9197    1.1121    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    2.1765    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    2.1421    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    0.7507    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752    0.6629    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    1.6699    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    1.0296   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267    0.4801   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    0.0230   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -0.5547   -0.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375    0.1655   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200    0.6198   -1.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1832   -3.7654   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -3.3969   -2.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   -0.9801    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -2.3545   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -1.0484    1.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257   -0.7465    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -1.4829    1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   -1.5790    1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092   -0.1831    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175    0.2751    2.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071   -0.2304    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918   -1.2319    1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1865   -1.4066    0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9946   -0.5944   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613   -0.6390   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7224   -0.7995   -1.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0560    0.8706   -4.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4367    0.0437   -4.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0147    0.5647   -2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2619   -0.3483   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3366    0.8338   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2676    0.2889   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1483    2.4717    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040654 (Mabioside E)


  Mrv0541 09121202132D          

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 58 59  1  0  0  0  0
 58 61  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 69  1  0  0  0  0
 66 67  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040654

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(OC3OC(CO)C(O)C(O)C3O)C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)OS(O)(=O)=O)C(O)C(C)=C)C3(C)C)OC2CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O22S/c1-20(2)29(51)23-15-46(8,70-71(59,60)61)39-22-9-10-27-44(6)13-12-28(43(4,5)26(44)11-14-45(27,7)47(22)18-48(39,69-23)62-19-47)66-42-38(68-41-35(57)33(55)31(53)24(16-49)64-41)36(58)37(25(17-50)65-42)67-40-34(56)32(54)30(52)21(3)63-40/h21-42,49-58H,1,9-19H2,2-8H3,(H,59,60,61)

> <INCHI_KEY>
WESPIIDSVYCNKJ-UHFFFAOYSA-N

> <FORMULA>
C48H78O22S

> <MOLECULAR_WEIGHT>
1039.185

> <EXACT_MASS>
1038.47054487

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
107.0641702419992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[18-(1-hydroxy-2-methylprop-2-en-1-yl)-7-{[4-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.3062232386666672

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.879100709419513

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3916051190543461

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089009614

> <JCHEM_POLAR_SURFACE_AREA>
339.74

> <JCHEM_REFRACTIVITY>
240.78840000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[18-(1-hydroxy-2-methylprop-2-en-1-yl)-7-{[4-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040654 (Mabioside E)

HMDB0040654
     RDKit          3D
Mabioside E
149157  0  0  0  0  0  0  0  0999 V2000
  -11.1729    0.3376   -4.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9723    0.0291   -2.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0172    0.4538   -1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7543   -0.7020   -2.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0731   -1.1060   -3.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7717    0.0536   -1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3643    0.7775   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4513    0.9921    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6458    2.3607    1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6595   -0.0289    1.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1759   -0.2212    2.2533 S   0  0  0  0  0  6  0  0  0  0  0  0
  -11.0718    0.9753    2.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1851   -0.6846    3.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9183   -1.4830    1.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0785    0.8899    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9197    1.1121    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    2.1765    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    2.1421    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    0.7507    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752    0.6629    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    1.6699    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    1.0296   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267    0.4801   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    0.0230   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -0.5547   -0.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375    0.1655   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200    0.6198   -1.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821    1.5977   -1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4700    1.8770   -2.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0074    0.6699   -3.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311    1.0959   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326    2.0142   -0.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1985    1.7232   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9937    1.7665    0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3571    3.0504    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7929    3.0212    2.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4241    3.6086    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6983    3.3560    0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2321    2.9668   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8605    1.7323   -1.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7341    2.8189   -1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0644    4.0066   -1.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    0.5675    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635    1.5377    1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526   -0.5429    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938   -1.5033   -0.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -2.7907    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233   -3.2290    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8855   -3.8260   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4972   -2.7553   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1935   -1.8244   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980   -4.8835   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112   -6.0627   -0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798   -5.1050   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339   -5.5087    0.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832   -3.7654   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -3.3969   -2.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   -0.9801    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -2.3545   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -1.0484    1.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257   -0.7465    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -1.4829    1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   -1.5790    1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092   -0.1831    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175    0.2751    2.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071   -0.2304    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918   -1.2319    1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1865   -1.4066    0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9946   -0.5944   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613   -0.6390   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7224   -0.7995   -1.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0560    0.8706   -4.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4367    0.0437   -4.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0147    0.5647   -2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2619   -0.3483   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8663    1.4483   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0177   -1.6973   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0958    3.0792    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6938    2.7189    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4145   -2.3166    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4668    3.1769    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3575    2.4576    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019    2.2888    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935    0.6396   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    2.1236   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6231    1.1763   -2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    0.8983    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039    1.1071    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646    2.4990   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    2.0549   -3.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889    2.6850   -2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4221    0.2240   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313    0.7765   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.7096    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5113    2.2029    2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9018    2.8471    3.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    3.9689    2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2825    4.7098    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8185    3.4164    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8227   -0.9700    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101   -2.6967    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7374   -2.2185   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2013   -3.1998   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1179   -1.7110   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6960   -1.9467    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2246    0.1211   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
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M  END
Download

PDB for HMDB0040654 (Mabioside E)

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  C   UNK     0      -4.792   1.557   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.161   0.934   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.535  -0.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.663  -1.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.406  -1.556   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.294  -0.809   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.049  -1.804   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.796  -3.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.041  -3.921   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.041  -5.663   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.423  -5.913   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.304  -7.033   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.411  -3.298   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.153  -3.672   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.278  -5.415   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.659  -6.037   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.659  -4.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.796  -7.531   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.166  -8.402   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.535  -7.655   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.041 -10.020   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.411 -10.767   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.663   4.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.166   3.049   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.784   3.049   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.930  -0.062   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.547   0.561   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.304   1.557   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.304   3.174   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.672   3.921   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.925   5.290   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.059   5.415   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.059   6.659   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.179   7.282   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.294   8.527   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.415   7.904   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.415   6.535   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.304 -10.020   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.672 -10.767   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.672 -12.386   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.311  -6.161   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.436  -3.298   0.000  0.00  0.00           O+0
HETATM   43  S   UNK     0      -0.436  -4.792   0.000  0.00  0.00           S+0
HETATM   44  O   UNK     0      -2.179  -5.415   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.933  -4.045   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.063   4.792   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.057   5.415   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.178   4.668   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.298   5.415   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.063   8.527   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.062   7.282   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.057   6.659   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.178   7.282   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.418   7.282   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.166   8.402   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.418   9.523   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       5.166   6.161   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       6.411   6.161   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.033   5.041   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.278   7.282   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       7.033   7.282   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.411   8.402   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       7.033   9.523   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -4.294   9.772   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -5.415  10.394   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -5.415  11.763   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -6.535  12.386   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -7.655  10.394   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -6.535   9.772   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -6.535   8.527   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -7.655   7.780   0.000  0.00  0.00           O+0
CONECT    1    2   24   27                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   13                                             
CONECT    5    4                                                            
CONECT    6    4    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   18   44                                             
CONECT   12   11                                                            
CONECT   13    4    9   14   17                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   10   15   17   20                                             
CONECT   17   13   16                                                       
CONECT   18   11   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   16   19                                                       
CONECT   21   19   22   39                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    1   23   25   30                                             
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    1    6   26   28                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   24   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   46                                                  
CONECT   33   32   34   51                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   64                                                  
CONECT   36   35   37   70                                                  
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   21   38   40                                                  
CONECT   40   39                                                            
CONECT   41   43                                                            
CONECT   42   43                                                            
CONECT   43   41   42   44   45                                             
CONECT   44   11   43                                                       
CONECT   45   43                                                            
CONECT   46   32   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51   33   50   52                                                  
CONECT   52   47   51   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54   56   62                                                  
CONECT   56   55                                                            
CONECT   57   54   58                                                       
CONECT   58   57   59   61                                                  
CONECT   59   58                                                            
CONECT   60   61                                                            
CONECT   61   58   60   62                                                  
CONECT   62   55   61   63                                                  
CONECT   63   62                                                            
CONECT   64   35   65                                                       
CONECT   65   64   66   69                                                  
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   69                                                            
CONECT   69   65   68   70                                                  
CONECT   70   36   69   71                                                  
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  158    0
END
Download

3D PDB for HMDB0040654 (Mabioside E)

COMPND    HMDB0040654
HETATM    1  C1  UNL     1     -11.173   0.338  -4.066  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.972   0.029  -2.769  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.017   0.454  -1.812  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.754  -0.702  -2.384  1.00  0.00           C  
HETATM    5  O1  UNL     1      -9.073  -1.106  -3.574  1.00  0.00           O  
HETATM    6  C5  UNL     1      -8.772   0.054  -1.535  1.00  0.00           C  
HETATM    7  C6  UNL     1      -9.364   0.778  -0.418  1.00  0.00           C  
HETATM    8  C7  UNL     1      -8.451   0.992   0.782  1.00  0.00           C  
HETATM    9  C8  UNL     1      -8.646   2.361   1.328  1.00  0.00           C  
HETATM   10  O2  UNL     1      -8.660  -0.029   1.656  1.00  0.00           O  
HETATM   11  S1  UNL     1     -10.176  -0.221   2.253  1.00  0.00           S  
HETATM   12  O3  UNL     1     -11.072   0.975   2.077  1.00  0.00           O  
HETATM   13  O4  UNL     1     -10.185  -0.685   3.697  1.00  0.00           O  
HETATM   14  O5  UNL     1     -10.918  -1.483   1.383  1.00  0.00           O  
HETATM   15  C9  UNL     1      -7.079   0.890   0.185  1.00  0.00           C  
HETATM   16  C10 UNL     1      -5.920   1.112   1.086  1.00  0.00           C  
HETATM   17  C11 UNL     1      -5.060   2.177   0.437  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.612   2.142   0.843  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.058   0.751   0.625  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.575   0.663   0.566  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.886   1.670   1.457  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.159   1.030  -0.875  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.127   0.480  -1.328  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.047   0.023  -0.201  1.00  0.00           C  
HETATM   25  O6  UNL     1       2.225  -0.555  -0.678  1.00  0.00           O  
HETATM   26  C19 UNL     1       3.338   0.165  -0.371  1.00  0.00           C  
HETATM   27  O7  UNL     1       3.920   0.620  -1.559  1.00  0.00           O  
HETATM   28  C20 UNL     1       4.882   1.598  -1.306  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.470   1.877  -2.698  1.00  0.00           C  
HETATM   30  O8  UNL     1       6.007   0.670  -3.141  1.00  0.00           O  
HETATM   31  C22 UNL     1       5.931   1.096  -0.379  1.00  0.00           C  
HETATM   32  O9  UNL     1       6.933   2.014  -0.128  1.00  0.00           O  
HETATM   33  C23 UNL     1       8.198   1.723  -0.453  1.00  0.00           C  
HETATM   34  O10 UNL     1       8.994   1.767   0.711  1.00  0.00           O  
HETATM   35  C24 UNL     1       9.357   3.050   1.062  1.00  0.00           C  
HETATM   36  C25 UNL     1       9.793   3.021   2.528  1.00  0.00           C  
HETATM   37  C26 UNL     1      10.424   3.609   0.177  1.00  0.00           C  
HETATM   38  O11 UNL     1      11.698   3.356   0.636  1.00  0.00           O  
HETATM   39  C27 UNL     1      10.232   2.967  -1.204  1.00  0.00           C  
HETATM   40  O12 UNL     1      10.860   1.732  -1.262  1.00  0.00           O  
HETATM   41  C28 UNL     1       8.734   2.819  -1.391  1.00  0.00           C  
HETATM   42  O13 UNL     1       8.064   4.007  -1.239  1.00  0.00           O  
HETATM   43  C29 UNL     1       5.311   0.567   0.890  1.00  0.00           C  
HETATM   44  O14 UNL     1       4.464   1.538   1.483  1.00  0.00           O  
HETATM   45  C30 UNL     1       4.353  -0.543   0.482  1.00  0.00           C  
HETATM   46  O15 UNL     1       4.994  -1.503  -0.275  1.00  0.00           O  
HETATM   47  C31 UNL     1       4.809  -2.791   0.237  1.00  0.00           C  
HETATM   48  O16 UNL     1       6.023  -3.229   0.704  1.00  0.00           O  
HETATM   49  C32 UNL     1       6.886  -3.826  -0.148  1.00  0.00           C  
HETATM   50  C33 UNL     1       7.497  -2.755  -1.054  1.00  0.00           C  
HETATM   51  O17 UNL     1       8.194  -1.824  -0.281  1.00  0.00           O  
HETATM   52  C34 UNL     1       6.298  -4.884  -1.054  1.00  0.00           C  
HETATM   53  O18 UNL     1       7.011  -6.063  -0.905  1.00  0.00           O  
HETATM   54  C35 UNL     1       4.880  -5.105  -0.565  1.00  0.00           C  
HETATM   55  O19 UNL     1       4.934  -5.509   0.754  1.00  0.00           O  
HETATM   56  C36 UNL     1       4.183  -3.765  -0.674  1.00  0.00           C  
HETATM   57  O20 UNL     1       4.298  -3.397  -2.037  1.00  0.00           O  
HETATM   58  C37 UNL     1       0.361  -0.980   0.657  1.00  0.00           C  
HETATM   59  C38 UNL     1       0.597  -2.354  -0.011  1.00  0.00           C  
HETATM   60  C39 UNL     1       1.020  -1.048   1.999  1.00  0.00           C  
HETATM   61  C40 UNL     1      -1.126  -0.747   0.758  1.00  0.00           C  
HETATM   62  C41 UNL     1      -1.737  -1.483   1.914  1.00  0.00           C  
HETATM   63  C42 UNL     1      -3.231  -1.579   1.543  1.00  0.00           C  
HETATM   64  C43 UNL     1      -3.809  -0.183   1.502  1.00  0.00           C  
HETATM   65  C44 UNL     1      -3.817   0.275   2.964  1.00  0.00           C  
HETATM   66  C45 UNL     1      -5.207  -0.230   1.064  1.00  0.00           C  
HETATM   67  C46 UNL     1      -6.092  -1.232   1.749  1.00  0.00           C  
HETATM   68  O21 UNL     1      -7.186  -1.407   0.894  1.00  0.00           O  
HETATM   69  C47 UNL     1      -6.995  -0.594  -0.207  1.00  0.00           C  
HETATM   70  C48 UNL     1      -5.461  -0.639  -0.380  1.00  0.00           C  
HETATM   71  O22 UNL     1      -7.722  -0.799  -1.281  1.00  0.00           O  
HETATM   72  H1  UNL     1     -12.056   0.871  -4.385  1.00  0.00           H  
HETATM   73  H2  UNL     1     -10.437   0.044  -4.777  1.00  0.00           H  
HETATM   74  H3  UNL     1     -13.015   0.565  -2.356  1.00  0.00           H  
HETATM   75  H4  UNL     1     -12.262  -0.348  -1.056  1.00  0.00           H  
HETATM   76  H5  UNL     1     -11.866   1.448  -1.365  1.00  0.00           H  
HETATM   77  H6  UNL     1     -10.018  -1.697  -1.913  1.00  0.00           H  
HETATM   78  H7  UNL     1      -9.646  -1.767  -4.041  1.00  0.00           H  
HETATM   79  H8  UNL     1      -8.337   0.834  -2.241  1.00  0.00           H  
HETATM   80  H9  UNL     1      -9.674   1.822  -0.721  1.00  0.00           H  
HETATM   81  H10 UNL     1     -10.268   0.289  -0.025  1.00  0.00           H  
HETATM   82  H11 UNL     1      -8.148   2.472   2.338  1.00  0.00           H  
HETATM   83  H12 UNL     1      -8.096   3.079   0.672  1.00  0.00           H  
HETATM   84  H13 UNL     1      -9.694   2.719   1.364  1.00  0.00           H  
HETATM   85  H14 UNL     1     -10.415  -2.317   1.466  1.00  0.00           H  
HETATM   86  H15 UNL     1      -7.055   1.451  -0.764  1.00  0.00           H  
HETATM   87  H16 UNL     1      -6.239   1.417   2.097  1.00  0.00           H  
HETATM   88  H17 UNL     1      -5.467   3.177   0.710  1.00  0.00           H  
HETATM   89  H18 UNL     1      -5.105   2.100  -0.667  1.00  0.00           H  
HETATM   90  H19 UNL     1      -3.564   2.505   1.873  1.00  0.00           H  
HETATM   91  H20 UNL     1      -3.090   2.878   0.204  1.00  0.00           H  
HETATM   92  H21 UNL     1      -3.404   0.494  -0.430  1.00  0.00           H  
HETATM   93  H22 UNL     1      -0.231   1.200   2.215  1.00  0.00           H  
HETATM   94  H23 UNL     1      -0.358   2.458   0.849  1.00  0.00           H  
HETATM   95  H24 UNL     1      -1.602   2.289   2.059  1.00  0.00           H  
HETATM   96  H25 UNL     1      -1.994   0.640  -1.532  1.00  0.00           H  
HETATM   97  H26 UNL     1      -1.177   2.124  -1.016  1.00  0.00           H  
HETATM   98  H27 UNL     1      -0.074  -0.468  -1.914  1.00  0.00           H  
HETATM   99  H28 UNL     1       0.623   1.176  -2.021  1.00  0.00           H  
HETATM  100  H29 UNL     1       1.379   0.898   0.400  1.00  0.00           H  
HETATM  101  H30 UNL     1       3.104   1.107   0.195  1.00  0.00           H  
HETATM  102  H31 UNL     1       4.365   2.499  -0.922  1.00  0.00           H  
HETATM  103  H32 UNL     1       4.586   2.055  -3.368  1.00  0.00           H  
HETATM  104  H33 UNL     1       6.189   2.685  -2.716  1.00  0.00           H  
HETATM  105  H34 UNL     1       6.136   0.691  -4.123  1.00  0.00           H  
HETATM  106  H35 UNL     1       6.422   0.224  -0.857  1.00  0.00           H  
HETATM  107  H36 UNL     1       8.431   0.776  -0.927  1.00  0.00           H  
HETATM  108  H37 UNL     1       8.463   3.710   1.043  1.00  0.00           H  
HETATM  109  H38 UNL     1      10.511   2.203   2.704  1.00  0.00           H  
HETATM  110  H39 UNL     1       8.902   2.847   3.183  1.00  0.00           H  
HETATM  111  H40 UNL     1      10.264   3.969   2.809  1.00  0.00           H  
HETATM  112  H41 UNL     1      10.282   4.710   0.114  1.00  0.00           H  
HETATM  113  H42 UNL     1      11.818   3.416   1.597  1.00  0.00           H  
HETATM  114  H43 UNL     1      10.587   3.694  -1.957  1.00  0.00           H  
HETATM  115  H44 UNL     1      11.710   1.811  -0.735  1.00  0.00           H  
HETATM  116  H45 UNL     1       8.571   2.443  -2.419  1.00  0.00           H  
HETATM  117  H46 UNL     1       7.961   4.431  -2.111  1.00  0.00           H  
HETATM  118  H47 UNL     1       6.063   0.205   1.618  1.00  0.00           H  
HETATM  119  H48 UNL     1       4.772   1.673   2.393  1.00  0.00           H  
HETATM  120  H49 UNL     1       3.823  -0.970   1.358  1.00  0.00           H  
HETATM  121  H50 UNL     1       4.110  -2.697   1.146  1.00  0.00           H  
HETATM  122  H51 UNL     1       7.775  -4.270   0.385  1.00  0.00           H  
HETATM  123  H52 UNL     1       6.737  -2.219  -1.646  1.00  0.00           H  
HETATM  124  H53 UNL     1       8.201  -3.200  -1.781  1.00  0.00           H  
HETATM  125  H54 UNL     1       9.118  -1.711  -0.601  1.00  0.00           H  
HETATM  126  H55 UNL     1       6.243  -4.534  -2.102  1.00  0.00           H  
HETATM  127  H56 UNL     1       6.448  -6.807  -0.561  1.00  0.00           H  
HETATM  128  H57 UNL     1       4.390  -5.885  -1.181  1.00  0.00           H  
HETATM  129  H58 UNL     1       5.866  -5.531   1.105  1.00  0.00           H  
HETATM  130  H59 UNL     1       3.112  -3.990  -0.436  1.00  0.00           H  
HETATM  131  H60 UNL     1       3.654  -3.957  -2.542  1.00  0.00           H  
HETATM  132  H61 UNL     1      -0.286  -2.511  -0.700  1.00  0.00           H  
HETATM  133  H62 UNL     1       1.470  -2.291  -0.684  1.00  0.00           H  
HETATM  134  H63 UNL     1       0.608  -3.164   0.718  1.00  0.00           H  
HETATM  135  H64 UNL     1       1.708  -0.152   2.100  1.00  0.00           H  
HETATM  136  H65 UNL     1       0.359  -1.007   2.867  1.00  0.00           H  
HETATM  137  H66 UNL     1       1.696  -1.947   2.029  1.00  0.00           H  
HETATM  138  H67 UNL     1      -1.544  -1.291  -0.154  1.00  0.00           H  
HETATM  139  H68 UNL     1      -1.360  -2.519   1.906  1.00  0.00           H  
HETATM  140  H69 UNL     1      -1.625  -0.984   2.895  1.00  0.00           H  
HETATM  141  H70 UNL     1      -3.686  -2.118   2.398  1.00  0.00           H  
HETATM  142  H71 UNL     1      -3.275  -2.124   0.606  1.00  0.00           H  
HETATM  143  H72 UNL     1      -4.033  -0.618   3.582  1.00  0.00           H  
HETATM  144  H73 UNL     1      -2.800   0.617   3.283  1.00  0.00           H  
HETATM  145  H74 UNL     1      -4.597   1.005   3.190  1.00  0.00           H  
HETATM  146  H75 UNL     1      -5.616  -2.250   1.785  1.00  0.00           H  
HETATM  147  H76 UNL     1      -6.349  -0.981   2.774  1.00  0.00           H  
HETATM  148  H77 UNL     1      -5.154  -1.655  -0.600  1.00  0.00           H  
HETATM  149  H78 UNL     1      -5.225   0.121  -1.120  1.00  0.00           H  
CONECT    1    2    2   72   73
CONECT    2    3    4
CONECT    3   74   75   76
CONECT    4    5    6   77
CONECT    5   78
CONECT    6    7   71   79
CONECT    7    8   80   81
CONECT    8    9   10   15
CONECT    9   82   83   84
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   85
CONECT   15   16   69   86
CONECT   16   17   66   87
CONECT   17   18   88   89
CONECT   18   19   90   91
CONECT   19   20   64   92
CONECT   20   21   22   61
CONECT   21   93   94   95
CONECT   22   23   96   97
CONECT   23   24   98   99
CONECT   24   25   58  100
CONECT   25   26
CONECT   26   27   45  101
CONECT   27   28
CONECT   28   29   31  102
CONECT   29   30  103  104
CONECT   30  105
CONECT   31   32   43  106
CONECT   32   33
CONECT   33   34   41  107
CONECT   34   35
CONECT   35   36   37  108
CONECT   36  109  110  111
CONECT   37   38   39  112
CONECT   38  113
CONECT   39   40   41  114
CONECT   40  115
CONECT   41   42  116
CONECT   42  117
CONECT   43   44   45  118
CONECT   44  119
CONECT   45   46  120
CONECT   46   47
CONECT   47   48   56  121
CONECT   48   49
CONECT   49   50   52  122
CONECT   50   51  123  124
CONECT   51  125
CONECT   52   53   54  126
CONECT   53  127
CONECT   54   55   56  128
CONECT   55  129
CONECT   56   57  130
CONECT   57  131
CONECT   58   59   60   61
CONECT   59  132  133  134
CONECT   60  135  136  137
CONECT   61   62  138
CONECT   62   63  139  140
CONECT   63   64  141  142
CONECT   64   65   66
CONECT   65  143  144  145
CONECT   66   67   70
CONECT   67   68  146  147
CONECT   68   69
CONECT   69   70   71
CONECT   70  148  149
END
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SMILES for HMDB0040654 (Mabioside E)

CC1OC(OC2C(O)C(OC3OC(CO)C(O)C(O)C3O)C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)OS(O)(=O)=O)C(O)C(C)=C)C3(C)C)OC2CO)C(O)C(O)C1O
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INCHI for HMDB0040654 (Mabioside E)

InChI=1S/C48H78O22S/c1-20(2)29(51)23-15-46(8,70-71(59,60)61)39-22-9-10-27-44(6)13-12-28(43(4,5)26(44)11-14-45(27,7)47(22)18-48(39,69-23)62-19-47)66-42-38(68-41-35(57)33(55)31(53)24(16-49)64-41)36(58)37(25(17-50)65-42)67-40-34(56)32(54)30(52)21(3)63-40/h21-42,49-58H,1,9-19H2,2-8H3,(H,59,60,61)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
[18-(1-Hydroxy-2-methylprop-2-en-1-yl)-7-{[4-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxidanesulfonateGenerator
[18-(1-Hydroxy-2-methylprop-2-en-1-yl)-7-{[4-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxidanesulphonateGenerator
[18-(1-Hydroxy-2-methylprop-2-en-1-yl)-7-{[4-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxidanesulphonic acidGenerator
Chemical FormulaC48H78O22S
Average Molecular Weight1039.185
Monoisotopic Molecular Weight1038.47054487
IUPAC Name[18-(1-hydroxy-2-methylprop-2-en-1-yl)-7-{[4-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxidanesulfonic acid
Traditional Name[18-(1-hydroxy-2-methylprop-2-en-1-yl)-7-{[4-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxidanesulfonic acid
CAS Registry Number156980-56-2
SMILES
CC1OC(OC2C(O)C(OC3OC(CO)C(O)C(O)C3O)C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)OS(O)(=O)=O)C(O)C(C)=C)C3(C)C)OC2CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H78O22S/c1-20(2)29(51)23-15-46(8,70-71(59,60)61)39-22-9-10-27-44(6)13-12-28(43(4,5)26(44)11-14-45(27,7)47(22)18-48(39,69-23)62-19-47)66-42-38(68-41-35(57)33(55)31(53)24(16-49)64-41)36(58)37(25(17-50)65-42)67-40-34(56)32(54)30(52)21(3)63-40/h21-42,49-58H,1,9-19H2,2-8H3,(H,59,60,61)
InChI KeyWESPIIDSVYCNKJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.05 g/LALOGPS
logP-0.17ALOGPS
logP-0.31ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)-1.4ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area339.74 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity240.79 m³·mol⁻¹ChemAxon
Polarizability107.06 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+311.00330932474
DeepCCS[M-H]-308.83730932474
DeepCCS[M-2H]-342.65630932474
DeepCCS[M+Na]+317.03230932474
AllCCS[M+H]+298.632859911
AllCCS[M+H-H2O]+299.032859911
AllCCS[M+NH4]+298.232859911
AllCCS[M+Na]+298.132859911
AllCCS[M-H]-270.332859911
AllCCS[M+Na-2H]-276.832859911
AllCCS[M+HCOO]-283.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside E 10V, Positive-QTOFsplash10-0g29-7100070390-53b1bb9637a85e641d932015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside E 20V, Positive-QTOFsplash10-00os-3200460960-6a052e5ee72d4ef7de302015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside E 40V, Positive-QTOFsplash10-00vi-9201040610-5afe65cd162b226925cb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside E 10V, Negative-QTOFsplash10-017s-9300020130-8c9620655f924c4415e32015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside E 20V, Negative-QTOFsplash10-02vi-5900240450-3e841ecf5bc92b07f3d92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside E 40V, Negative-QTOFsplash10-02dl-3900220210-f161874746694da861ec2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside E 10V, Negative-QTOFsplash10-000i-9100000001-a0b13b83be90607763d42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside E 20V, Negative-QTOFsplash10-0aor-8400000096-d3fd4d231c0bd7f244f82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside E 40V, Negative-QTOFsplash10-0ar0-9001000464-574ed5ac6935ec82b5d62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside E 10V, Positive-QTOFsplash10-057r-2000010390-87e7f0f7ae5321b4797d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside E 20V, Positive-QTOFsplash10-003u-3802140490-7e120fa3b071a558078f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside E 40V, Positive-QTOFsplash10-0ug0-9001530333-4faef6406d05d56d8d122021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020449
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752888
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.