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Showing metabocard for Officinalisin II (HMDB0302339)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:01:40 UTC
Update Date2021-09-23 17:01:40 UTC
HMDB IDHMDB0302339
Secondary Accession NumbersNone
Metabolite Identification
Common NameOfficinalisin II
DescriptionOfficinalisin ii is a member of the class of compounds known as steroidal saponins. Steroidal saponins are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Officinalisin ii is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Officinalisin ii can be found in asparagus, which makes officinalisin ii a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302339 (Officinalisin II)


  Mrv0541 02241223342D          

 73 81  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0302339 (Officinalisin II)

HMDB0302339
     RDKit          3D
Officinalisin II
157165  0  0  0  0  0  0  0  0999 V2000
    9.4928   -0.2658    1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8881   -0.5124    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744   -0.9177   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6120   -0.1137   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341    0.3967    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769    1.2530    0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8023    1.2900   -0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560    1.4458    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089    1.9529   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    0.7807   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    0.8120   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    1.9105   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285    1.9677    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891    0.6712    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    0.6710    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9106   -1.6542    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0549   -1.4016    0.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8722   -0.4193    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0548   -1.1034    0.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7945   -0.3763   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376   -0.8786   -2.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9097   -2.2251   -2.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5355    1.1046   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    1.5511   -1.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2650    1.5712    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0302339 (Officinalisin II)


  Mrv0541 02241223342D          

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 16 17  1  0  0  0  0
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 17 20  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
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 26 27  1  0  0  0  0
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 69 70  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302339

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OCC(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H84O23/c1-20(18-65-44-39(61)36(58)34(56)29(15-51)68-44)7-12-50(64)21(2)32-28(73-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)67-47-43(72-46-40(62)37(59)35(57)30(16-52)69-46)41(63)42(31(17-53)70-47)71-45-38(60)33(55)27(54)19-66-45/h20-47,51-64H,5-19H2,1-4H3

> <INCHI_KEY>
TUDCHFPLNJLAIG-UHFFFAOYSA-N

> <FORMULA>
C50H84O23

> <MOLECULAR_WEIGHT>
1053.1882

> <EXACT_MASS>
1052.540338994

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
110.88252879458489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-2.2818262776666645

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.958106509612541

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.505783060848467

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726867617828463

> <JCHEM_POLAR_SURFACE_AREA>
366.29

> <JCHEM_REFRACTIVITY>
246.6167000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-hydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-6-(hydroxymethyl)-5-[(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 HMDB0302339 (Officinalisin II)

HMDB0302339
     RDKit          3D
Officinalisin II
157165  0  0  0  0  0  0  0  0999 V2000
    9.4928   -0.2658    1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8881   -0.5124    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744   -0.9177   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6120   -0.1137   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341    0.3967    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769    1.2530    0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8023    1.2900   -0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560    1.4458    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089    1.9529   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    0.7807   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    0.8120   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    1.9105   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285    1.9677    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891    0.6712    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    0.6710    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -0.5267    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854   -0.0974    0.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7942   -0.4897    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4433   -1.4096    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3937   -0.9078   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0915   -1.5672   -2.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684   -2.9433   -2.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4205    0.5633   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7736    0.8858   -1.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9840    1.3320   -2.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8682    0.4037   -3.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1850    0.7542   -3.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6279    1.3180   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9888    1.6687   -1.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8199    2.5873   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6562    3.7007   -1.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7020    2.6474   -2.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8291    3.7121   -2.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9732    1.4487    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8729    2.4747    0.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7436    0.5599    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9653   -0.0305    1.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3802    0.2514    2.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4331   -1.0014    3.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942   -1.9428    2.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2202   -3.1943    3.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9548   -2.8312    4.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4810   -1.5257    2.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8520   -2.3393    1.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5985   -0.1071    1.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9325    0.2496    1.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7971    0.7783    2.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3418    0.7518    4.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -1.4177   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -1.7466    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -0.5275    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -0.5766    2.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -0.4845   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582   -1.6438    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -1.6330   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5379   -0.3982   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -0.4589   -2.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061   -0.0317    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6289   -0.5626    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8800   -2.0002    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106   -1.6542    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0549   -1.4016    0.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8722   -0.4193    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0548   -1.1034    0.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7945   -0.3763   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376   -0.8786   -2.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9097   -2.2251   -2.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5355    1.1046   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    1.5511   -1.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2650    1.5712    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6888    2.8594    0.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2754    0.6737    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2295    1.4069    1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -0.7815    2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5497   -0.7877    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5629    0.7828    2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4724    0.3589   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613   -1.1102   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5402   -1.9981   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0056    0.8181   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0846   -0.6297   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162    2.1667    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    1.9833    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    2.7436   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    2.4675   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    0.8157   -2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    1.1089    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126    2.8870   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    1.6391   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    2.7785    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.1333    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    0.6348   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305    1.5883    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933    0.7146    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -1.1415    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4678   -1.0813    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3835   -1.3218   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980   -1.3294   -2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6113   -1.0947   -3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5403   -3.3152   -2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8130    0.8063   -1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0536    1.4045   -3.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7826   -0.1931   -3.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5418    1.4256   -3.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3444    3.5724   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5455   -2.2165    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7244   -4.0178    3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2236   -3.5231    3.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2538   -3.6257    5.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2353   -1.7402    3.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0770   -2.5762    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1650    0.0328    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5401   -0.5314    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8204    1.8183    2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0748    0.1013    4.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -2.3539   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -0.9763   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889   -2.2713   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -2.4566    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -1.2028    2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -1.0189    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    0.4200    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.6912   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -1.5307    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -2.5693    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -2.5854   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726   -1.6044   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572    0.5104   -2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -0.6344   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922   -1.3181   -2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    0.0063    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401   -0.4469    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621   -2.5452    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6708   -2.3873    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902   -2.3080   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4578   -2.5788    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1875   -1.9425   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3713   -0.0269   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8736   -0.5474   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1616   -0.3628   -3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640   -0.8479   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3640   -2.7780   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4930    1.6123   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8906    1.5368   -2.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1801    1.6656    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9686    3.2806   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8117    0.1936    2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930    2.0890    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 73157  1  0
M  END
Download

PDB for HMDB0302339 (Officinalisin II)

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      -3.194   1.376   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.194  -0.166   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.860  -0.937   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.528  -0.166   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.528   1.376   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.860   2.145   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.806  -0.937   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.138  -0.166   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.138   1.376   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.806   2.145   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.467   2.145   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.467   3.680   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.138   4.446   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.806   3.680   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   1.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.822   2.914   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   4.151   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.272   3.384   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.272   4.909   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.822   5.379   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.498  -0.919   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.528   2.616   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.467   4.978   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.207   6.444   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.508   5.621   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.896   4.819   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.269   5.621   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.524   4.888   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.524   3.482   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.269   7.089   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.272   6.212   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.524   1.940   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.192   1.166   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.192  -0.374   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.524  -1.143   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.853  -0.374   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.853   1.166   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      15.190  -1.143   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.190  -2.688   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.524  -2.688   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.855  -1.143   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.855   1.940   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.835  -0.148   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.835   1.395   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.171   2.166   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.508   1.395   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.508  -0.148   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.171  -0.919   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.171   3.708   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.508   4.480   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -9.845   2.166   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.845  -0.919   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.171  -2.462   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.835  -3.233   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.835  -4.775   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.498  -5.547   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.168  -4.775   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.168  -3.233   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.498  -2.462   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.832  -2.462   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -0.495  -3.233   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.832  -5.547   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -4.498  -7.089   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -7.171  -5.547   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -11.179   1.395   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -12.516   2.166   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -13.853   1.395   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -13.853  -0.148   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -12.516  -0.919   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0     -11.179  -0.148   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -15.190  -0.919   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -15.190   2.166   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -12.516   3.708   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   22                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11   13   17   23                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   12   16   20                                                  
CONECT   18   16   19                                                       
CONECT   19   18   20   25   31                                             
CONECT   20   17   19   24                                                  
CONECT   21    2   43                                                       
CONECT   22    5                                                            
CONECT   23   12                                                            
CONECT   24   20                                                            
CONECT   25   19   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   32                                                       
CONECT   30   27                                                            
CONECT   31   19                                                            
CONECT   32   29   33   37                                                  
CONECT   33   32   34   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   32   36                                                       
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   35                                                            
CONECT   41   34                                                            
CONECT   42   33                                                            
CONECT   43   21   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   49                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   52                                                  
CONECT   48   43   47   53                                                  
CONECT   49   45   50                                                       
CONECT   50   49                                                            
CONECT   51   46   65                                                       
CONECT   52   47                                                            
CONECT   53   48   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56   64                                                  
CONECT   56   55   57   63                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   60                                                  
CONECT   59   54   58                                                       
CONECT   60   58   61                                                       
CONECT   61   60                                                            
CONECT   62   57                                                            
CONECT   63   56                                                            
CONECT   64   55                                                            
CONECT   65   51   66   70                                                  
CONECT   66   65   67   73                                                  
CONECT   67   66   68   72                                                  
CONECT   68   67   69   71                                                  
CONECT   69   68   70                                                       
CONECT   70   65   69                                                       
CONECT   71   68                                                            
CONECT   72   67                                                            
CONECT   73   66                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  162    0
END
Download

3D PDB for HMDB0302339 (Officinalisin II)

COMPND    HMDB0302339
HETATM    1  C1  UNL     1       9.493  -0.266   1.674  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.888  -0.512   0.251  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.774  -0.918  -0.608  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.612  -0.114  -0.893  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.634   0.397   0.040  1.00  0.00           C  
HETATM    6  O1  UNL     1       7.177   1.253   0.988  1.00  0.00           O  
HETATM    7  O2  UNL     1       5.802   1.290  -0.715  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.656   1.446   0.023  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.509   1.953  -0.783  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.597   0.781  -1.061  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.450   0.812  -0.084  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.520   1.911  -0.550  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.629   1.968   0.453  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.389   0.671   0.244  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.665   0.671   1.022  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.482  -0.527   0.630  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.685  -0.097   0.126  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.794  -0.490   0.816  1.00  0.00           C  
HETATM   19  O4  UNL     1      -6.443  -1.410   0.010  1.00  0.00           O  
HETATM   20  C16 UNL     1      -7.394  -0.908  -0.821  1.00  0.00           C  
HETATM   21  C17 UNL     1      -7.092  -1.567  -2.185  1.00  0.00           C  
HETATM   22  O5  UNL     1      -7.168  -2.943  -2.121  1.00  0.00           O  
HETATM   23  C18 UNL     1      -7.421   0.563  -1.073  1.00  0.00           C  
HETATM   24  O6  UNL     1      -8.774   0.886  -1.327  1.00  0.00           O  
HETATM   25  C19 UNL     1      -8.984   1.332  -2.595  1.00  0.00           C  
HETATM   26  O7  UNL     1      -9.868   0.404  -3.200  1.00  0.00           O  
HETATM   27  C20 UNL     1     -11.185   0.754  -3.112  1.00  0.00           C  
HETATM   28  C21 UNL     1     -11.628   1.318  -1.803  1.00  0.00           C  
HETATM   29  O8  UNL     1     -12.989   1.669  -1.961  1.00  0.00           O  
HETATM   30  C22 UNL     1     -10.820   2.587  -1.573  1.00  0.00           C  
HETATM   31  O9  UNL     1     -11.656   3.701  -1.662  1.00  0.00           O  
HETATM   32  C23 UNL     1      -9.702   2.647  -2.587  1.00  0.00           C  
HETATM   33  O10 UNL     1      -8.829   3.712  -2.266  1.00  0.00           O  
HETATM   34  C24 UNL     1      -6.973   1.449   0.039  1.00  0.00           C  
HETATM   35  O11 UNL     1      -7.873   2.475   0.352  1.00  0.00           O  
HETATM   36  C25 UNL     1      -6.744   0.560   1.247  1.00  0.00           C  
HETATM   37  O12 UNL     1      -7.965  -0.031   1.563  1.00  0.00           O  
HETATM   38  C26 UNL     1      -8.380   0.251   2.850  1.00  0.00           C  
HETATM   39  O13 UNL     1      -8.433  -1.001   3.508  1.00  0.00           O  
HETATM   40  C27 UNL     1      -9.094  -1.943   2.745  1.00  0.00           C  
HETATM   41  C28 UNL     1      -9.220  -3.194   3.609  1.00  0.00           C  
HETATM   42  O14 UNL     1      -9.955  -2.831   4.748  1.00  0.00           O  
HETATM   43  C29 UNL     1     -10.481  -1.526   2.357  1.00  0.00           C  
HETATM   44  O15 UNL     1     -10.852  -2.339   1.262  1.00  0.00           O  
HETATM   45  C30 UNL     1     -10.598  -0.107   1.912  1.00  0.00           C  
HETATM   46  O16 UNL     1     -11.932   0.250   1.854  1.00  0.00           O  
HETATM   47  C31 UNL     1      -9.797   0.778   2.843  1.00  0.00           C  
HETATM   48  O17 UNL     1     -10.342   0.752   4.124  1.00  0.00           O  
HETATM   49  C32 UNL     1      -2.734  -1.418  -0.329  1.00  0.00           C  
HETATM   50  C33 UNL     1      -1.356  -1.747   0.104  1.00  0.00           C  
HETATM   51  C34 UNL     1      -0.582  -0.528   0.603  1.00  0.00           C  
HETATM   52  C35 UNL     1      -0.457  -0.577   2.110  1.00  0.00           C  
HETATM   53  C36 UNL     1       0.716  -0.484  -0.104  1.00  0.00           C  
HETATM   54  C37 UNL     1       1.658  -1.644   0.270  1.00  0.00           C  
HETATM   55  C38 UNL     1       2.686  -1.633  -0.831  1.00  0.00           C  
HETATM   56  C39 UNL     1       3.538  -0.398  -0.886  1.00  0.00           C  
HETATM   57  C40 UNL     1       4.245  -0.459  -2.227  1.00  0.00           C  
HETATM   58  C41 UNL     1       4.306  -0.032   0.275  1.00  0.00           C  
HETATM   59  C42 UNL     1       5.629  -0.563   0.603  1.00  0.00           C  
HETATM   60  C43 UNL     1       5.880  -2.000   0.371  1.00  0.00           C  
HETATM   61  C44 UNL     1      10.911  -1.654   0.274  1.00  0.00           C  
HETATM   62  O18 UNL     1      12.055  -1.402   0.955  1.00  0.00           O  
HETATM   63  C45 UNL     1      12.872  -0.419   0.418  1.00  0.00           C  
HETATM   64  O19 UNL     1      14.055  -1.103   0.043  1.00  0.00           O  
HETATM   65  C46 UNL     1      14.794  -0.376  -0.858  1.00  0.00           C  
HETATM   66  C47 UNL     1      14.538  -0.879  -2.244  1.00  0.00           C  
HETATM   67  O20 UNL     1      14.910  -2.225  -2.300  1.00  0.00           O  
HETATM   68  C48 UNL     1      14.536   1.105  -0.778  1.00  0.00           C  
HETATM   69  O21 UNL     1      13.582   1.551  -1.698  1.00  0.00           O  
HETATM   70  C49 UNL     1      14.265   1.571   0.621  1.00  0.00           C  
HETATM   71  O22 UNL     1      13.689   2.859   0.559  1.00  0.00           O  
HETATM   72  C50 UNL     1      13.275   0.674   1.342  1.00  0.00           C  
HETATM   73  O23 UNL     1      12.229   1.407   1.871  1.00  0.00           O  
HETATM   74  H1  UNL     1      10.245  -0.782   2.383  1.00  0.00           H  
HETATM   75  H2  UNL     1       8.550  -0.788   1.960  1.00  0.00           H  
HETATM   76  H3  UNL     1       9.563   0.783   2.010  1.00  0.00           H  
HETATM   77  H4  UNL     1      10.472   0.359  -0.160  1.00  0.00           H  
HETATM   78  H5  UNL     1       9.261  -1.110  -1.646  1.00  0.00           H  
HETATM   79  H6  UNL     1       8.540  -1.998  -0.334  1.00  0.00           H  
HETATM   80  H7  UNL     1       8.006   0.818  -1.464  1.00  0.00           H  
HETATM   81  H8  UNL     1       7.085  -0.630  -1.780  1.00  0.00           H  
HETATM   82  H9  UNL     1       7.316   2.167   0.683  1.00  0.00           H  
HETATM   83  H10 UNL     1       4.785   1.983   0.981  1.00  0.00           H  
HETATM   84  H11 UNL     1       3.001   2.744  -0.178  1.00  0.00           H  
HETATM   85  H12 UNL     1       3.821   2.467  -1.716  1.00  0.00           H  
HETATM   86  H13 UNL     1       2.180   0.816  -2.091  1.00  0.00           H  
HETATM   87  H14 UNL     1       1.786   1.109   0.942  1.00  0.00           H  
HETATM   88  H15 UNL     1       1.013   2.887  -0.578  1.00  0.00           H  
HETATM   89  H16 UNL     1       0.041   1.639  -1.529  1.00  0.00           H  
HETATM   90  H17 UNL     1      -1.312   2.779   0.141  1.00  0.00           H  
HETATM   91  H18 UNL     1      -0.296   2.133   1.481  1.00  0.00           H  
HETATM   92  H19 UNL     1      -1.628   0.635  -0.838  1.00  0.00           H  
HETATM   93  H20 UNL     1      -3.231   1.588   0.695  1.00  0.00           H  
HETATM   94  H21 UNL     1      -2.493   0.715   2.124  1.00  0.00           H  
HETATM   95  H22 UNL     1      -3.602  -1.142   1.564  1.00  0.00           H  
HETATM   96  H23 UNL     1      -5.468  -1.081   1.720  1.00  0.00           H  
HETATM   97  H24 UNL     1      -8.383  -1.322  -0.534  1.00  0.00           H  
HETATM   98  H25 UNL     1      -5.998  -1.329  -2.342  1.00  0.00           H  
HETATM   99  H26 UNL     1      -7.611  -1.095  -3.011  1.00  0.00           H  
HETATM  100  H27 UNL     1      -7.540  -3.315  -2.939  1.00  0.00           H  
HETATM  101  H28 UNL     1      -6.813   0.806  -2.000  1.00  0.00           H  
HETATM  102  H29 UNL     1      -8.054   1.405  -3.207  1.00  0.00           H  
HETATM  103  H30 UNL     1     -11.783  -0.193  -3.261  1.00  0.00           H  
HETATM  104  H31 UNL     1     -11.542   1.426  -3.921  1.00  0.00           H  
HETATM  105  H32 UNL     1     -11.588   0.630  -0.956  1.00  0.00           H  
HETATM  106  H33 UNL     1     -13.547   1.307  -1.206  1.00  0.00           H  
HETATM  107  H34 UNL     1     -10.438   2.520  -0.539  1.00  0.00           H  
HETATM  108  H35 UNL     1     -12.344   3.572  -0.933  1.00  0.00           H  
HETATM  109  H36 UNL     1     -10.158   2.870  -3.591  1.00  0.00           H  
HETATM  110  H37 UNL     1      -9.318   4.343  -1.676  1.00  0.00           H  
HETATM  111  H38 UNL     1      -5.982   1.911  -0.280  1.00  0.00           H  
HETATM  112  H39 UNL     1      -7.416   3.160   0.873  1.00  0.00           H  
HETATM  113  H40 UNL     1      -6.437   1.119   2.148  1.00  0.00           H  
HETATM  114  H41 UNL     1      -7.672   0.900   3.404  1.00  0.00           H  
HETATM  115  H42 UNL     1      -8.545  -2.217   1.808  1.00  0.00           H  
HETATM  116  H43 UNL     1      -9.724  -4.018   3.074  1.00  0.00           H  
HETATM  117  H44 UNL     1      -8.224  -3.523   3.983  1.00  0.00           H  
HETATM  118  H45 UNL     1     -10.254  -3.626   5.254  1.00  0.00           H  
HETATM  119  H46 UNL     1     -11.235  -1.740   3.158  1.00  0.00           H  
HETATM  120  H47 UNL     1     -10.077  -2.576   0.706  1.00  0.00           H  
HETATM  121  H48 UNL     1     -10.165   0.033   0.887  1.00  0.00           H  
HETATM  122  H49 UNL     1     -12.540  -0.531   1.898  1.00  0.00           H  
HETATM  123  H50 UNL     1      -9.820   1.818   2.408  1.00  0.00           H  
HETATM  124  H51 UNL     1     -11.075   0.101   4.138  1.00  0.00           H  
HETATM  125  H52 UNL     1      -3.357  -2.354  -0.432  1.00  0.00           H  
HETATM  126  H53 UNL     1      -2.722  -0.976  -1.331  1.00  0.00           H  
HETATM  127  H54 UNL     1      -0.789  -2.271  -0.692  1.00  0.00           H  
HETATM  128  H55 UNL     1      -1.403  -2.457   0.958  1.00  0.00           H  
HETATM  129  H56 UNL     1       0.365  -1.203   2.453  1.00  0.00           H  
HETATM  130  H57 UNL     1      -1.397  -1.019   2.545  1.00  0.00           H  
HETATM  131  H58 UNL     1      -0.358   0.420   2.581  1.00  0.00           H  
HETATM  132  H59 UNL     1       0.491  -0.691  -1.195  1.00  0.00           H  
HETATM  133  H60 UNL     1       2.058  -1.531   1.274  1.00  0.00           H  
HETATM  134  H61 UNL     1       1.080  -2.569   0.186  1.00  0.00           H  
HETATM  135  H62 UNL     1       3.242  -2.585  -0.912  1.00  0.00           H  
HETATM  136  H63 UNL     1       2.073  -1.604  -1.784  1.00  0.00           H  
HETATM  137  H64 UNL     1       4.657   0.510  -2.561  1.00  0.00           H  
HETATM  138  H65 UNL     1       3.393  -0.634  -2.962  1.00  0.00           H  
HETATM  139  H66 UNL     1       4.892  -1.318  -2.364  1.00  0.00           H  
HETATM  140  H67 UNL     1       3.629   0.006   1.156  1.00  0.00           H  
HETATM  141  H68 UNL     1       5.740  -0.447   1.735  1.00  0.00           H  
HETATM  142  H69 UNL     1       4.962  -2.545   0.747  1.00  0.00           H  
HETATM  143  H70 UNL     1       6.671  -2.387   1.087  1.00  0.00           H  
HETATM  144  H71 UNL     1       6.190  -2.308  -0.620  1.00  0.00           H  
HETATM  145  H72 UNL     1      10.458  -2.579   0.690  1.00  0.00           H  
HETATM  146  H73 UNL     1      11.187  -1.942  -0.784  1.00  0.00           H  
HETATM  147  H74 UNL     1      12.371  -0.027  -0.501  1.00  0.00           H  
HETATM  148  H75 UNL     1      15.874  -0.547  -0.599  1.00  0.00           H  
HETATM  149  H76 UNL     1      15.162  -0.363  -3.011  1.00  0.00           H  
HETATM  150  H77 UNL     1      13.464  -0.848  -2.511  1.00  0.00           H  
HETATM  151  H78 UNL     1      14.364  -2.778  -1.716  1.00  0.00           H  
HETATM  152  H79 UNL     1      15.493   1.612  -1.100  1.00  0.00           H  
HETATM  153  H80 UNL     1      13.891   1.537  -2.620  1.00  0.00           H  
HETATM  154  H81 UNL     1      15.180   1.666   1.221  1.00  0.00           H  
HETATM  155  H82 UNL     1      13.969   3.281  -0.288  1.00  0.00           H  
HETATM  156  H83 UNL     1      13.812   0.194   2.205  1.00  0.00           H  
HETATM  157  H84 UNL     1      11.893   2.089   1.215  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3   61   77
CONECT    3    4   78   79
CONECT    4    5   80   81
CONECT    5    6    7   59
CONECT    6   82
CONECT    7    8
CONECT    8    9   58   83
CONECT    9   10   84   85
CONECT   10   11   56   86
CONECT   11   12   53   87
CONECT   12   13   88   89
CONECT   13   14   90   91
CONECT   14   15   51   92
CONECT   15   16   93   94
CONECT   16   17   49   95
CONECT   17   18
CONECT   18   19   36   96
CONECT   19   20
CONECT   20   21   23   97
CONECT   21   22   98   99
CONECT   22  100
CONECT   23   24   34  101
CONECT   24   25
CONECT   25   26   32  102
CONECT   26   27
CONECT   27   28  103  104
CONECT   28   29   30  105
CONECT   29  106
CONECT   30   31   32  107
CONECT   31  108
CONECT   32   33  109
CONECT   33  110
CONECT   34   35   36  111
CONECT   35  112
CONECT   36   37  113
CONECT   37   38
CONECT   38   39   47  114
CONECT   39   40
CONECT   40   41   43  115
CONECT   41   42  116  117
CONECT   42  118
CONECT   43   44   45  119
CONECT   44  120
CONECT   45   46   47  121
CONECT   46  122
CONECT   47   48  123
CONECT   48  124
CONECT   49   50  125  126
CONECT   50   51  127  128
CONECT   51   52   53
CONECT   52  129  130  131
CONECT   53   54  132
CONECT   54   55  133  134
CONECT   55   56  135  136
CONECT   56   57   58
CONECT   57  137  138  139
CONECT   58   59  140
CONECT   59   60  141
CONECT   60  142  143  144
CONECT   61   62  145  146
CONECT   62   63
CONECT   63   64   72  147
CONECT   64   65
CONECT   65   66   68  148
CONECT   66   67  149  150
CONECT   67  151
CONECT   68   69   70  152
CONECT   69  153
CONECT   70   71   72  154
CONECT   71  155
CONECT   72   73  156
CONECT   73  157
END
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SMILES for HMDB0302339 (Officinalisin II)

CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OCC(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0302339 (Officinalisin II)

InChI=1S/C50H84O23/c1-20(18-65-44-39(61)36(58)34(56)29(15-51)68-44)7-12-50(64)21(2)32-28(73-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)67-47-43(72-46-40(62)37(59)35(57)30(16-52)69-46)41(63)42(31(17-53)70-47)71-45-38(60)33(55)27(54)19-66-45/h20-47,51-64H,5-19H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC50H84O23
Average Molecular Weight1053.1882
Monoisotopic Molecular Weight1052.540338994
IUPAC Name2-[(4-hydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(4-hydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OCC(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C50H84O23/c1-20(18-65-44-39(61)36(58)34(56)29(15-51)68-44)7-12-50(64)21(2)32-28(73-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)67-47-43(72-46-40(62)37(59)35(57)30(16-52)69-46)41(63)42(31(17-53)70-47)71-45-38(60)33(55)27(54)19-66-45/h20-47,51-64H,5-19H2,1-4H3
InChI KeyTUDCHFPLNJLAIG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Diterpene glycoside
  • Furostane-skeleton
  • Oligosaccharide
  • 22-hydroxysteroid
  • Diterpenoid
  • Hydroxysteroid
  • Terpene glycoside
  • Fatty acyl glycoside
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Fatty acyl
  • Tetrahydrofuran
  • Hemiacetal
  • Secondary alcohol
  • Oxacycle
  • Polyol
  • Organoheterocyclic compound
  • Acetal
  • Organooxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
logP-0.92ALOGPS
logP-2.3ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)11.51ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area366.29 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity246.62 m³·mol⁻¹ChemAxon
Polarizability110.88 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
AllCCS[M+H]+301.20932859911
AllCCS[M+H-H2O]+301.83932859911
AllCCS[M+Na]+300.40732859911
AllCCS[M+NH4]+300.59132859911
AllCCS[M-H]-297.85632859911
AllCCS[M+Na-2H]-304.06232859911
AllCCS[M+HCOO]-310.82532859911
DeepCCS[M+H]+312.78730932474
DeepCCS[M-H]-310.96230932474
DeepCCS[M-2H]-344.79130932474
DeepCCS[M+Na]+318.56730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisin II 10V, Positive-QTOFsplash10-00ds-7100180595-cce2ea3184a7c49c95e32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisin II 20V, Positive-QTOFsplash10-0adj-1220370933-a6cc2d16df0e4b73278b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisin II 40V, Positive-QTOFsplash10-0a4j-2112250912-645ab4234590ccd090052016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisin II 10V, Negative-QTOFsplash10-0fgt-9500040353-9e8620ed1b4609c237802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisin II 20V, Negative-QTOFsplash10-0032-5900050233-b8002e6912316b78bfa22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisin II 40V, Negative-QTOFsplash10-0002-6910170402-2e28cd75679cfd8cb04b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisin II 10V, Positive-QTOFsplash10-0udi-9200000021-b55550b850057924c43c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisin II 20V, Positive-QTOFsplash10-0v6r-7904020505-889621b034f8ace82e662021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisin II 40V, Positive-QTOFsplash10-00mo-9701110215-c90b8787d90e1b9208792021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisin II 10V, Negative-QTOFsplash10-0udi-9100000002-1bb9d940caa49e603fbf2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisin II 20V, Negative-QTOFsplash10-0kdl-9100000006-0824f1af22b0637b62972021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Officinalisin II 40V, Negative-QTOFsplash10-052f-9100000212-6bb8116cd8f311e7ea2d2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB004182
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound181164
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 ReferencesNot Available