Hmdb loader

Showing metabocard for Demissine (HMDB0034205)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:00:19 UTC
Update Date2022-03-07 02:54:01 UTC
HMDB IDHMDB0034205
Secondary Accession Numbers
  • HMDB34205
Metabolite Identification
Common NameDemissine
DescriptionDemissine belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Demissine is a very strong basic compound (based on its pKa). Demissine is a potentially toxic compound.
Structure
Data?1563862528
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034205 (Demissine)


  Mrv0541 02241205472D          

 71 80  0  0  0  0            999 V2000
    6.3732   -5.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -4.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9129   -4.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4420   -2.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865   -3.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0034205 (Demissine)

HMDB0034205
     RDKit          3D
Demissine
154163  0  0  0  0  0  0  0  0999 V2000
   14.3939    0.4054    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392    0.4582   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4222   -0.7176   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0759   -1.3779   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0823   -0.2695   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6849   -0.7506   -2.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    0.3507   -2.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1583   -1.2692   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7697   -0.4683    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6442    0.3625    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4869    0.0910    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0111    0.6754    1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    0.4990    2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    0.8636    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    1.2184    1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1315    0.5550    2.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    0.8229    1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3422    0.7989    2.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -0.0210    2.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755   -0.0577    1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437   -1.0042    2.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -1.1005    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134   -1.3610    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -0.1510    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    0.3963   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774   -0.6131   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797   -0.8269   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812   -1.7828   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7306   -1.3307   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6308   -2.3454    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7835    0.3168   -0.3120 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9769    0.2495    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5470   -0.6288    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2087    1.1107    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2767    1.4362   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4754    0.5003   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0951    0.2590   -3.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034205 (Demissine)


  Mrv0541 02241205472D          

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 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 46 53  1  0  0  0  0
 53 54  1  0  0  0  0
 44 55  1  0  0  0  0
 37 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 57 66  1  0  0  0  0
 66 67  1  0  0  0  0
 35 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 30 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034205

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2CCC(C)CN2C2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3

> <INCHI_KEY>
KWRYHKRVKRBBBU-UHFFFAOYSA-N

> <FORMULA>
C50H83NO20

> <MOLECULAR_WEIGHT>
1018.1887

> <EXACT_MASS>
1017.550844101

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
110.76962308955024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}oxy)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-2.317764483883352

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.103557640804484

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.69163135952237

> <JCHEM_PKA_STRONGEST_BASIC>
12.42229407844289

> <JCHEM_POLAR_SURFACE_AREA>
319.84000000000003

> <JCHEM_REFRACTIVITY>
243.69810000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}oxy)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034205 (Demissine)

HMDB0034205
     RDKit          3D
Demissine
154163  0  0  0  0  0  0  0  0999 V2000
   14.3939    0.4054    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392    0.4582   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4222   -0.7176   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0759   -1.3779   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0823   -0.2695   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6849   -0.7506   -2.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    0.3507   -2.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1583   -1.2692   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7697   -0.4683    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6442    0.3625    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4869    0.0910    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255    0.4118    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0111    0.6754    1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    0.4990    2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    0.8636    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    1.2184    1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387    0.3219    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315    0.5550    2.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    0.8229    1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293    2.1912    1.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    2.4947    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673    3.9894    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    4.4010   -0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712    1.8530    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3899    1.2686    0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300    1.8087   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440    2.1483   -1.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3020    1.1265   -2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5918    1.5299   -3.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801    0.5556   -4.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0247   -0.1847   -2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835   -1.1816   -2.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031   -0.5298   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9245   -1.6290   -0.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2565   -2.6983    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7417   -2.9671    1.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1092   -3.0688    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5972   -4.1343    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5949   -3.6113   -0.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5487   -4.7905   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0041   -5.9251    0.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4115   -3.8993   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216   -4.6156   -0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6657    0.6886    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7781    1.1073   -0.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9102    1.3181    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9377    0.4677   -0.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1478    0.7329    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1406    0.5032    1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3844    0.7839    2.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6768    2.0834   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2949    2.6982    1.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6243    2.9976   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0194    4.3092   -0.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2749    2.7851   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1674    3.4278    1.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422    0.7989    2.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -0.0210    2.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755   -0.0577    1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437   -1.0042    2.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -1.1005    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134   -1.3610    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -0.1510    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    0.3963   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774   -0.6131   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797   -0.8269   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812   -1.7828   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7306   -1.3307   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6308   -2.3454    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7835    0.3168   -0.3120 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9769    0.2495    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5470   -0.6288    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2087    1.1107    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3225    0.6748    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2767    1.4362   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1064   -1.4785   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9035   -0.3410   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8925   -2.1128   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1568   -1.8450   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4754    0.5003   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9240   -1.5894   -2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0951    0.2590   -3.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7398    0.3881   -3.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3625    1.3744   -2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5727   -2.3211   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2082   -1.1499    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5281    0.0662    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9783    1.4202    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6684    0.7084   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145    1.3745    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143    0.0903    2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598    1.7549    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -0.4933    2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341    1.2295    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    1.8470    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    2.2993    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    1.1995    2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    0.4372    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299    0.7057    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    2.1283   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146    4.5302    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    4.3207    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660    5.1015    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628    2.6413    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    2.6676    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263    0.9482   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795    2.5306   -3.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7123    1.6500   -3.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788    0.5489   -4.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0254   -0.1771   -2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7996   -1.7332   -3.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065   -0.7665   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898   -2.3973    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4212   -3.3199    2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5386   -2.0751    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1121   -4.9598    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9425   -2.7599    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0680   -5.1974   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6929   -6.3399    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5919   -3.6105   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369   -4.0958   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8631    0.5573    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6631    1.0985    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8664   -0.0322   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4131    1.2120    2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9184   -0.5537    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3437    1.1085    3.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4836    2.0095   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8593    3.4549    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5063    2.8465   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0925    4.8303   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5407    3.3166   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6408    4.2736    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    1.2904    3.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1003   -0.9152    2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519   -0.6083    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.2052    2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -1.2079    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322   -1.8381    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -1.7801   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476   -2.1810    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718    0.4996   -1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    1.4120   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -0.2100   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425   -1.5860    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269    0.1025   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123   -1.3210   -2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341   -2.7920   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2071   -1.8596   -2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9964   -3.2297    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394   -2.8167    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3124   -1.9315    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9094    0.9174    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0510   -0.7965    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 71154  1  0
M  END
Download

PDB for HMDB0034205 (Demissine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      11.897 -10.165   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.915  -8.625   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.681  -7.705   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.171  -8.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.154  -6.849   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.648  -5.391   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.632  -4.234   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.158  -5.089   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      11.175  -6.246   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      12.715  -6.265   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.972  -5.375   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.206  -6.296   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.716  -5.994   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.210  -4.535   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.720  -4.234   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.737  -5.391   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.247  -5.089   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.263  -6.246   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.769  -7.705   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.259  -8.007   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.243  -6.849   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.749  -8.308   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.733  -7.151   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.239  -8.610   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.729  -8.911   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.712  -7.754   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.069  -9.153   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.173  -7.735   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      23.773  -5.944   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      24.790  -7.102   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      24.296  -8.560   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      25.312  -9.717   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.818 -11.176   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      23.308 -11.478   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      26.822  -9.416   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      27.839 -10.573   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      29.349 -10.271   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      29.843  -8.812   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      31.353  -8.511   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.847  -7.052   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      33.357  -6.750   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      32.369  -9.668   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      33.879  -9.366   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      31.875 -11.126   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      32.892 -12.283   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      34.402 -11.982   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      34.896 -10.523   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      36.406 -10.221   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      37.422 -11.378   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      38.932 -11.077   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      36.928 -12.837   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      37.945 -13.994   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      35.418 -13.139   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      34.924 -14.597   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      30.365 -11.428   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      29.871 -12.887   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      30.888 -14.044   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      30.394 -15.502   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      31.410 -16.659   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      30.916 -18.118   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      29.406 -18.420   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      32.920 -16.358   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      33.937 -17.515   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      33.414 -14.899   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      34.813 -15.543   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      32.398 -13.742   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      33.655 -12.852   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      27.316  -7.957   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      28.826  -7.655   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      26.300  -6.800   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      26.794  -5.341   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   13   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   12   27   28                                             
CONECT   27   26                                                            
CONECT   28   26    2   10                                                  
CONECT   29   18   30                                                       
CONECT   30   29   31   70                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   68                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   55                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   55                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   46   54                                                  
CONECT   54   53                                                            
CONECT   55   44   37   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   66                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   59   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   57   67                                                  
CONECT   67   66                                                            
CONECT   68   35   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   30   71                                                  
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  160    0
END
Download

3D PDB for HMDB0034205 (Demissine)

COMPND    HMDB0034205
HETATM    1  C1  UNL     1      14.394   0.405   0.708  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.239   0.458  -0.281  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.422  -0.718  -1.230  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.076  -1.378  -1.524  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.082  -0.270  -1.605  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.685  -0.751  -2.039  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.123   0.351  -2.830  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.158  -1.269  -0.830  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.770  -0.468   0.315  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.644   0.363   0.920  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.487   0.091   0.020  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.125   0.412   0.512  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.011   0.675   1.981  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.559   0.499   2.373  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.659   0.864   1.193  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.327   1.218   1.735  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.239   0.322   1.242  1.00  0.00           C  
HETATM   18  O1  UNL     1       0.131   0.555   2.065  1.00  0.00           O  
HETATM   19  C18 UNL     1      -1.012   0.823   1.356  1.00  0.00           C  
HETATM   20  O2  UNL     1      -1.329   2.191   1.443  1.00  0.00           O  
HETATM   21  C19 UNL     1      -2.382   2.495   0.569  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.567   3.989   0.590  1.00  0.00           C  
HETATM   23  O3  UNL     1      -3.594   4.401  -0.257  1.00  0.00           O  
HETATM   24  C21 UNL     1      -3.671   1.853   1.060  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.390   1.269   0.053  1.00  0.00           O  
HETATM   26  C22 UNL     1      -5.630   1.809  -0.162  1.00  0.00           C  
HETATM   27  O5  UNL     1      -5.744   2.148  -1.507  1.00  0.00           O  
HETATM   28  C23 UNL     1      -5.302   1.127  -2.316  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.592   1.530  -3.764  1.00  0.00           C  
HETATM   30  O6  UNL     1      -5.180   0.556  -4.659  1.00  0.00           O  
HETATM   31  C25 UNL     1      -6.025  -0.185  -2.096  1.00  0.00           C  
HETATM   32  O7  UNL     1      -5.283  -1.182  -2.726  1.00  0.00           O  
HETATM   33  C26 UNL     1      -6.103  -0.530  -0.622  1.00  0.00           C  
HETATM   34  O8  UNL     1      -6.925  -1.629  -0.444  1.00  0.00           O  
HETATM   35  C27 UNL     1      -6.257  -2.698   0.147  1.00  0.00           C  
HETATM   36  O9  UNL     1      -6.742  -2.967   1.444  1.00  0.00           O  
HETATM   37  C28 UNL     1      -8.109  -3.069   1.438  1.00  0.00           C  
HETATM   38  C29 UNL     1      -8.597  -4.134   0.514  1.00  0.00           C  
HETATM   39  O10 UNL     1      -9.595  -3.611  -0.319  1.00  0.00           O  
HETATM   40  C30 UNL     1      -7.549  -4.790  -0.317  1.00  0.00           C  
HETATM   41  O11 UNL     1      -7.004  -5.925   0.299  1.00  0.00           O  
HETATM   42  C31 UNL     1      -6.411  -3.899  -0.731  1.00  0.00           C  
HETATM   43  O12 UNL     1      -5.222  -4.616  -0.746  1.00  0.00           O  
HETATM   44  C32 UNL     1      -6.666   0.689   0.067  1.00  0.00           C  
HETATM   45  O13 UNL     1      -7.778   1.107  -0.662  1.00  0.00           O  
HETATM   46  C33 UNL     1      -8.910   1.318   0.074  1.00  0.00           C  
HETATM   47  O14 UNL     1      -9.938   0.468  -0.277  1.00  0.00           O  
HETATM   48  C34 UNL     1     -11.148   0.733   0.304  1.00  0.00           C  
HETATM   49  C35 UNL     1     -11.141   0.503   1.806  1.00  0.00           C  
HETATM   50  O15 UNL     1     -12.384   0.784   2.365  1.00  0.00           O  
HETATM   51  C36 UNL     1     -11.677   2.083  -0.049  1.00  0.00           C  
HETATM   52  O16 UNL     1     -12.295   2.698   1.065  1.00  0.00           O  
HETATM   53  C37 UNL     1     -10.624   2.998  -0.636  1.00  0.00           C  
HETATM   54  O17 UNL     1     -11.019   4.309  -0.387  1.00  0.00           O  
HETATM   55  C38 UNL     1      -9.275   2.785  -0.014  1.00  0.00           C  
HETATM   56  O18 UNL     1      -9.167   3.428   1.224  1.00  0.00           O  
HETATM   57  C39 UNL     1      -3.342   0.799   2.103  1.00  0.00           C  
HETATM   58  O19 UNL     1      -4.442  -0.021   2.295  1.00  0.00           O  
HETATM   59  C40 UNL     1      -2.175  -0.058   1.636  1.00  0.00           C  
HETATM   60  O20 UNL     1      -1.944  -1.004   2.630  1.00  0.00           O  
HETATM   61  C41 UNL     1       1.766  -1.101   1.381  1.00  0.00           C  
HETATM   62  C42 UNL     1       2.913  -1.361   0.477  1.00  0.00           C  
HETATM   63  C43 UNL     1       3.741  -0.151   0.108  1.00  0.00           C  
HETATM   64  C44 UNL     1       3.214   0.396  -1.209  1.00  0.00           C  
HETATM   65  C45 UNL     1       5.177  -0.613  -0.035  1.00  0.00           C  
HETATM   66  C46 UNL     1       5.580  -0.827  -1.487  1.00  0.00           C  
HETATM   67  C47 UNL     1       6.781  -1.783  -1.505  1.00  0.00           C  
HETATM   68  C48 UNL     1       7.731  -1.331  -0.452  1.00  0.00           C  
HETATM   69  C49 UNL     1       7.631  -2.345   0.697  1.00  0.00           C  
HETATM   70  N1  UNL     1      10.783   0.317  -0.312  1.00  0.00           N  
HETATM   71  C50 UNL     1      11.977   0.249   0.521  1.00  0.00           C  
HETATM   72  H1  UNL     1      14.547  -0.629   1.078  1.00  0.00           H  
HETATM   73  H2  UNL     1      14.209   1.111   1.552  1.00  0.00           H  
HETATM   74  H3  UNL     1      15.322   0.675   0.147  1.00  0.00           H  
HETATM   75  H4  UNL     1      13.277   1.436  -0.802  1.00  0.00           H  
HETATM   76  H5  UNL     1      14.106  -1.479  -0.809  1.00  0.00           H  
HETATM   77  H6  UNL     1      13.904  -0.341  -2.171  1.00  0.00           H  
HETATM   78  H7  UNL     1      11.892  -2.113  -0.731  1.00  0.00           H  
HETATM   79  H8  UNL     1      12.157  -1.845  -2.527  1.00  0.00           H  
HETATM   80  H9  UNL     1      11.475   0.500  -2.303  1.00  0.00           H  
HETATM   81  H10 UNL     1       9.924  -1.589  -2.768  1.00  0.00           H  
HETATM   82  H11 UNL     1       8.095   0.259  -3.197  1.00  0.00           H  
HETATM   83  H12 UNL     1       9.740   0.388  -3.791  1.00  0.00           H  
HETATM   84  H13 UNL     1       9.363   1.374  -2.405  1.00  0.00           H  
HETATM   85  H14 UNL     1       9.573  -2.321  -0.692  1.00  0.00           H  
HETATM   86  H15 UNL     1      10.208  -1.150   1.106  1.00  0.00           H  
HETATM   87  H16 UNL     1       8.528   0.066   1.960  1.00  0.00           H  
HETATM   88  H17 UNL     1       8.978   1.420   0.876  1.00  0.00           H  
HETATM   89  H18 UNL     1       7.668   0.708  -0.887  1.00  0.00           H  
HETATM   90  H19 UNL     1       5.815   1.374   0.030  1.00  0.00           H  
HETATM   91  H20 UNL     1       6.614   0.090   2.655  1.00  0.00           H  
HETATM   92  H21 UNL     1       6.260   1.755   2.227  1.00  0.00           H  
HETATM   93  H22 UNL     1       4.349  -0.493   2.783  1.00  0.00           H  
HETATM   94  H23 UNL     1       4.334   1.229   3.172  1.00  0.00           H  
HETATM   95  H24 UNL     1       4.111   1.847   0.822  1.00  0.00           H  
HETATM   96  H25 UNL     1       2.116   2.299   1.507  1.00  0.00           H  
HETATM   97  H26 UNL     1       2.302   1.200   2.863  1.00  0.00           H  
HETATM   98  H27 UNL     1       0.990   0.437   0.182  1.00  0.00           H  
HETATM   99  H28 UNL     1      -0.730   0.706   0.264  1.00  0.00           H  
HETATM  100  H29 UNL     1      -2.112   2.128  -0.424  1.00  0.00           H  
HETATM  101  H30 UNL     1      -1.615   4.530   0.377  1.00  0.00           H  
HETATM  102  H31 UNL     1      -2.874   4.321   1.612  1.00  0.00           H  
HETATM  103  H32 UNL     1      -4.166   5.102   0.137  1.00  0.00           H  
HETATM  104  H33 UNL     1      -4.263   2.641   1.553  1.00  0.00           H  
HETATM  105  H34 UNL     1      -5.862   2.668   0.502  1.00  0.00           H  
HETATM  106  H35 UNL     1      -4.226   0.948  -2.148  1.00  0.00           H  
HETATM  107  H36 UNL     1      -5.179   2.531  -3.993  1.00  0.00           H  
HETATM  108  H37 UNL     1      -6.712   1.650  -3.834  1.00  0.00           H  
HETATM  109  H38 UNL     1      -4.179   0.549  -4.626  1.00  0.00           H  
HETATM  110  H39 UNL     1      -7.025  -0.177  -2.527  1.00  0.00           H  
HETATM  111  H40 UNL     1      -5.800  -1.733  -3.333  1.00  0.00           H  
HETATM  112  H41 UNL     1      -5.106  -0.767  -0.239  1.00  0.00           H  
HETATM  113  H42 UNL     1      -5.190  -2.397   0.319  1.00  0.00           H  
HETATM  114  H43 UNL     1      -8.421  -3.320   2.475  1.00  0.00           H  
HETATM  115  H44 UNL     1      -8.539  -2.075   1.190  1.00  0.00           H  
HETATM  116  H45 UNL     1      -9.112  -4.960   1.089  1.00  0.00           H  
HETATM  117  H46 UNL     1      -9.943  -2.760   0.094  1.00  0.00           H  
HETATM  118  H47 UNL     1      -8.068  -5.197  -1.234  1.00  0.00           H  
HETATM  119  H48 UNL     1      -7.693  -6.340   0.862  1.00  0.00           H  
HETATM  120  H49 UNL     1      -6.592  -3.611  -1.807  1.00  0.00           H  
HETATM  121  H50 UNL     1      -4.537  -4.096  -0.272  1.00  0.00           H  
HETATM  122  H51 UNL     1      -6.863   0.557   1.127  1.00  0.00           H  
HETATM  123  H52 UNL     1      -8.663   1.098   1.147  1.00  0.00           H  
HETATM  124  H53 UNL     1     -11.866  -0.032  -0.103  1.00  0.00           H  
HETATM  125  H54 UNL     1     -10.413   1.212   2.245  1.00  0.00           H  
HETATM  126  H55 UNL     1     -10.918  -0.554   2.054  1.00  0.00           H  
HETATM  127  H56 UNL     1     -12.344   1.109   3.296  1.00  0.00           H  
HETATM  128  H57 UNL     1     -12.484   2.009  -0.804  1.00  0.00           H  
HETATM  129  H58 UNL     1     -12.859   3.455   0.708  1.00  0.00           H  
HETATM  130  H59 UNL     1     -10.506   2.847  -1.737  1.00  0.00           H  
HETATM  131  H60 UNL     1     -11.093   4.830  -1.222  1.00  0.00           H  
HETATM  132  H61 UNL     1      -8.541   3.317  -0.679  1.00  0.00           H  
HETATM  133  H62 UNL     1      -8.641   4.274   1.178  1.00  0.00           H  
HETATM  134  H63 UNL     1      -3.104   1.290   3.068  1.00  0.00           H  
HETATM  135  H64 UNL     1      -4.100  -0.915   2.549  1.00  0.00           H  
HETATM  136  H65 UNL     1      -2.452  -0.608   0.720  1.00  0.00           H  
HETATM  137  H66 UNL     1      -1.003  -1.205   2.780  1.00  0.00           H  
HETATM  138  H67 UNL     1       2.096  -1.208   2.437  1.00  0.00           H  
HETATM  139  H68 UNL     1       0.932  -1.838   1.255  1.00  0.00           H  
HETATM  140  H69 UNL     1       2.506  -1.780  -0.484  1.00  0.00           H  
HETATM  141  H70 UNL     1       3.548  -2.181   0.887  1.00  0.00           H  
HETATM  142  H71 UNL     1       3.972   0.500  -1.988  1.00  0.00           H  
HETATM  143  H72 UNL     1       2.773   1.412  -0.991  1.00  0.00           H  
HETATM  144  H73 UNL     1       2.392  -0.210  -1.633  1.00  0.00           H  
HETATM  145  H74 UNL     1       5.243  -1.586   0.496  1.00  0.00           H  
HETATM  146  H75 UNL     1       5.927   0.102  -1.960  1.00  0.00           H  
HETATM  147  H76 UNL     1       4.812  -1.321  -2.090  1.00  0.00           H  
HETATM  148  H77 UNL     1       6.334  -2.792  -1.301  1.00  0.00           H  
HETATM  149  H78 UNL     1       7.207  -1.860  -2.521  1.00  0.00           H  
HETATM  150  H79 UNL     1       6.996  -3.230   0.411  1.00  0.00           H  
HETATM  151  H80 UNL     1       8.639  -2.817   0.909  1.00  0.00           H  
HETATM  152  H81 UNL     1       7.312  -1.932   1.639  1.00  0.00           H  
HETATM  153  H82 UNL     1      11.909   0.917   1.399  1.00  0.00           H  
HETATM  154  H83 UNL     1      12.051  -0.796   0.925  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3   71   75
CONECT    3    4   76   77
CONECT    4    5   78   79
CONECT    5    6   70   80
CONECT    6    7    8   81
CONECT    7   82   83   84
CONECT    8    9   68   85
CONECT    9   10   70   86
CONECT   10   11   87   88
CONECT   11   12   68   89
CONECT   12   13   65   90
CONECT   13   14   91   92
CONECT   14   15   93   94
CONECT   15   16   63   95
CONECT   16   17   96   97
CONECT   17   18   61   98
CONECT   18   19
CONECT   19   20   59   99
CONECT   20   21
CONECT   21   22   24  100
CONECT   22   23  101  102
CONECT   23  103
CONECT   24   25   57  104
CONECT   25   26
CONECT   26   27   44  105
CONECT   27   28
CONECT   28   29   31  106
CONECT   29   30  107  108
CONECT   30  109
CONECT   31   32   33  110
CONECT   32  111
CONECT   33   34   44  112
CONECT   34   35
CONECT   35   36   42  113
CONECT   36   37
CONECT   37   38  114  115
CONECT   38   39   40  116
CONECT   39  117
CONECT   40   41   42  118
CONECT   41  119
CONECT   42   43  120
CONECT   43  121
CONECT   44   45  122
CONECT   45   46
CONECT   46   47   55  123
CONECT   47   48
CONECT   48   49   51  124
CONECT   49   50  125  126
CONECT   50  127
CONECT   51   52   53  128
CONECT   52  129
CONECT   53   54   55  130
CONECT   54  131
CONECT   55   56  132
CONECT   56  133
CONECT   57   58   59  134
CONECT   58  135
CONECT   59   60  136
CONECT   60  137
CONECT   61   62  138  139
CONECT   62   63  140  141
CONECT   63   64   65
CONECT   64  142  143  144
CONECT   65   66  145
CONECT   66   67  146  147
CONECT   67   68  148  149
CONECT   68   69
CONECT   69  150  151  152
CONECT   70   71
CONECT   71  153  154
END
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SMILES for HMDB0034205 (Demissine)

CC1C2CCC(C)CN2C2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O
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INCHI for HMDB0034205 (Demissine)

InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC50H83NO20
Average Molecular Weight1018.1887
Monoisotopic Molecular Weight1017.550844101
IUPAC Name2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}oxy)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}oxy)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number6077-69-6
SMILES
CC1C2CCC(C)CN2C2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChI Identifier
InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3
InChI KeyKWRYHKRVKRBBBU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Diterpene glycoside
  • Solanidane skeleton
  • Oligosaccharide
  • Diterpenoid
  • Steroidal alkaloid
  • Azasteroid
  • Terpene glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Indolizidine
  • Alkaloid or derivatives
  • Oxane
  • Piperidine
  • N-alkylpyrrolidine
  • Pyrrolidine
  • Secondary alcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Polyol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Acetal
  • Primary alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point305 - 308 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.63 g/LALOGPS
logP0.24ALOGPS
logP-2.3ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.69ChemAxon
pKa (Strongest Basic)12.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area319.84 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity243.7 m³·mol⁻¹ChemAxon
Polarizability110.77 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-346.07630932474
DeepCCS[M+Na]+319.94730932474
AllCCS[M+H]+296.632859911
AllCCS[M+H-H2O]+297.132859911
AllCCS[M+NH4]+296.032859911
AllCCS[M+Na]+295.832859911
AllCCS[M-H]-272.232859911
AllCCS[M+Na-2H]-278.532859911
AllCCS[M+HCOO]-285.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demissine 10V, Positive-QTOFsplash10-0udr-4103560290-a41b102ac4934001ee7c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demissine 20V, Positive-QTOFsplash10-0udi-0205950450-5d79371aff9483986aaf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demissine 40V, Positive-QTOFsplash10-0w90-2309840520-3b096d44975cf2d094102016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demissine 10V, Negative-QTOFsplash10-0002-7809160176-735e36df2349f066ba182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demissine 20V, Negative-QTOFsplash10-0002-0908030234-11e5f8b28b7bb4737a642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demissine 40V, Negative-QTOFsplash10-0002-5809020100-f89c90dd23fa4e9b64542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demissine 10V, Positive-QTOFsplash10-014i-9000200010-2807a8533d35264e1cad2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demissine 20V, Positive-QTOFsplash10-00lu-4209210010-d763540ea6500dc60f5b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demissine 40V, Positive-QTOFsplash10-0006-6112900124-1799ab74bb07baf3fdb12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demissine 10V, Negative-QTOFsplash10-014i-9000010002-94182753c7171733363e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demissine 20V, Negative-QTOFsplash10-05mo-8101000039-303fd529e02dba2300462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demissine 40V, Negative-QTOFsplash10-0a4l-9004110324-970374a201a3ef23d7162021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012503
KNApSAcK IDC00002248
Chemspider ID3684397
KEGG Compound IDC10803
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4486606
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.