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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 15:22:34 UTC

Update Date

2021-09-23 15:22:34 UTC

HMDB ID

HMDB0302189

Secondary Accession Numbers

None

Metabolite Identification

Common Name

F-Chlorogenin

Description

F-chlorogenin is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. F-chlorogenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). F-chlorogenin can be found in soft-necked garlic, which makes F-chlorogenin a potential biomarker for the consumption of this food product.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533007131513272D          

 41 46  0  0  1  0            999 V2000
   -0.5621   -4.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -5.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -5.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -5.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -5.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631   -5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923   -5.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -5.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687   -5.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -5.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6801   -3.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -3.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990   -3.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -3.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -4.7169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4669   -5.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1334   -4.5352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2093   -3.9898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6626   -4.6790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3857   -4.0377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8565   -3.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0661   -3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1998   -4.6506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4862   -4.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8802   -4.4494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9570   -4.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735   -2.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -3.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505   -3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -4.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4626   -4.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 15  1  1  1  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  6  0  0  0
 17  6  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
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 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  1  0  0  0
 25  8  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26  4  1  1  0  0  0
 26  9  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 10  1  0  0  0  0
 27 16  1  0  0  0  0
 17 28  1  1  0  0  0
 22 29  1  6  0  0  0
 30 14  1  0  0  0  0
 30 27  1  0  0  0  0
 31 23  1  0  0  0  0
 27 31  1  1  0  0  0
 15 32  1  6  0  0  0
 16 33  1  1  0  0  0
 17 34  1  6  0  0  0
 18 35  1  1  0  0  0
 19 36  1  6  0  0  0
 20 37  1  6  0  0  0
 21 38  1  6  0  0  0
 22 39  1  1  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
M  END

HMDB0302189
     RDKit          3D
F-Chlorogenin
 75 80  0  0  0  0  0  0  0  0999 V2000
    3.3395    2.7264   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    1.4273   -0.1149 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5889    1.0595   -0.7731 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9616   -0.1241   -1.6361 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7792   -1.0891   -1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618   -0.2416   -0.9982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4553   -0.8195   -0.4076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1752   -1.8479   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -2.3485   -0.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0263   -3.2835   -1.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005   -1.1843   -0.1960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5907   -1.5991    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458   -0.4522    0.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9875   -0.1606    1.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297    0.7968   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4047    1.5385    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    0.5266    0.0909 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9736   -0.4018    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -0.6595   -1.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    0.3258   -0.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3984   -0.3367    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -0.9774    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986    0.1892    0.2538 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9631   -0.1893   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9241    1.2755   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    0.8115   -1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7446    3.4320   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.6445    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    1.8463   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314    0.2152   -2.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091   -2.0221   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -1.3562   -2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    0.5521   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -1.2488    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142   -2.6958   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -1.3266   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -2.8178    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026   -3.9612   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482   -0.7925   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0266   -2.4054   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637   -1.9704    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4765   -0.6447   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2812   -0.9911    2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929    0.8035   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6204    1.6418    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  4 24  1  0
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 17 11  1  0
  1 32  1  0
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 27 69  1  0
 28 70  1  1
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
M  END


  Mrv1533007131513272D          

 41 46  0  0  1  0            999 V2000
   -0.5621   -4.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -5.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5701   -5.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4687   -5.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5037   -3.7980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -3.3005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329   -3.9418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -4.7270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098   -4.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268   -3.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323   -3.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -4.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 15  1  1  1  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  6  0  0  0
 17  6  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  1  0  0  0
 25  8  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26  4  1  1  0  0  0
 26  9  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 10  1  0  0  0  0
 27 16  1  0  0  0  0
 17 28  1  1  0  0  0
 22 29  1  6  0  0  0
 30 14  1  0  0  0  0
 30 27  1  0  0  0  0
 31 23  1  0  0  0  0
 27 31  1  1  0  0  0
 15 32  1  6  0  0  0
 16 33  1  1  0  0  0
 17 34  1  6  0  0  0
 18 35  1  1  0  0  0
 19 36  1  6  0  0  0
 20 37  1  6  0  0  0
 21 38  1  6  0  0  0
 22 39  1  1  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302189

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(O)[C@@]5([H])C[C@@]([H])(O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@@]1(CC[C@@]([H])(C)CO1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1

> <INCHI_KEY>
PZNPHSFXILSZTM-JUGSJECZSA-N

> <FORMULA>
C27H44O4

> <MOLECULAR_WEIGHT>
432.645

> <EXACT_MASS>
432.323959897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.20121334065213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',19'-diol

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
4.024120138333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.42013912052768

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.751587014563686

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6909839223091847

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
121.0084

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',19'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302189
     RDKit          3D
F-Chlorogenin
 75 80  0  0  0  0  0  0  0  0999 V2000
    3.3395    2.7264   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    1.4273   -0.1149 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5889    1.0595   -0.7731 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9616   -0.1241   -1.6361 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7792   -1.0891   -1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618   -0.2416   -0.9982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4553   -0.8195   -0.4076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1752   -1.8479   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -2.3485   -0.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0263   -3.2835   -1.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005   -1.1843   -0.1960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5907   -1.5991    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458   -0.4522    0.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9875   -0.1606    1.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297    0.7968   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    1.1249    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -0.0349    0.5399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2873   -0.4242    1.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    0.3597   -0.2652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7777    1.6120    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    1.5385    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    0.5266    0.0909 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9736   -0.4018    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -0.6595   -1.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    0.3258   -0.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3984   -0.3367    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -0.9774    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986    0.1892    0.2538 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9631   -0.1893   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9241    1.2755   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    0.8115   -1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437    2.5007   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    3.2559   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    3.4320   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.6445    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    1.8463   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314    0.2152   -2.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091   -2.0221   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -1.3562   -2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    0.5521   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -1.2488    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142   -2.6958   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -1.3266   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -2.8178    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026   -3.9612   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482   -0.7925   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0266   -2.4054   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637   -1.9704    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4765   -0.6447   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2812   -0.9911    2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929    0.8035   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6204    1.6418    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    1.9999   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719    1.5154    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -1.4259    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    0.3769    2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -0.4256    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    0.4849   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    2.3764   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    2.1022    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964    2.5444    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    1.4382    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -1.3860    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -0.5593    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171    0.1326    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594   -1.2047    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119    0.3559    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269   -1.6340    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625   -1.5093   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.5022    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8515   -0.9511   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120    0.7713   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7293   -0.5702    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625    2.0320    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6319    1.7750   -1.1549 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
  4 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 25  2  1  0
 22  3  1  0
 31 25  1  0
 22  6  1  0
 19  7  1  0
 17 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  3 36  1  6
  4 37  1  6
  5 38  1  0
  5 39  1  0
  6 40  1  6
  7 41  1  1
  8 42  1  0
  8 43  1  0
  9 44  1  1
 10 45  1  0
 11 46  1  6
 12 47  1  0
 12 48  1  0
 13 49  1  6
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  6
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  1
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -1.049  -9.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.373 -10.911   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.416 -10.021   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.664 -10.210   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.447  -9.996   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.491  -9.842   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.879 -10.110   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.954  -9.931   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.342 -10.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.966  -9.746   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.336  -7.179   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.415  -6.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.091  -6.454   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.014  -7.364   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.470  -8.805   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.605  -9.388   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.182  -8.466   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.724  -7.448   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.570  -8.734   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.187  -7.537   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.799  -7.269   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.953  -5.982   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.723  -7.161   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.973  -8.681   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.108  -8.645   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.495  -8.913   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.510  -8.306   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.720  -8.376   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.644  -4.606   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.534  -7.114   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.201  -6.929   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      -0.506  -7.614   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.856 -10.286   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      15.874  -7.090   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.878  -6.161   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      11.261  -7.358   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       9.033  -8.824   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      13.645  -8.555   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      13.490  -5.892   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.474  -5.642   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.597  -7.990   0.000  0.00  0.00           H+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   10   15                                                       
CONECT    6    8   17                                                       
CONECT    7    9   19                                                       
CONECT    8    6   25                                                       
CONECT    9    7   26                                                       
CONECT   10    5   27                                                       
CONECT   11   17   21                                                       
CONECT   12   18   22                                                       
CONECT   13   20   23                                                       
CONECT   14   15   30                                                       
CONECT   15    1    5   14   32                                             
CONECT   16    2   24   27   33                                             
CONECT   17    6   11   28   34                                             
CONECT   18   12   19   20   35                                             
CONECT   19    7   18   25   36                                             
CONECT   20   13   18   26   37                                             
CONECT   21   11   22   25   38                                             
CONECT   22   12   21   29   39                                             
CONECT   23   13   24   31   40                                             
CONECT   24   16   23   26   41                                             
CONECT   25    3    8   19   21                                             
CONECT   26    4    9   20   24                                             
CONECT   27   10   16   30   31                                             
CONECT   28   17                                                            
CONECT   29   22                                                            
CONECT   30   14   27                                                       
CONECT   31   23   27                                                       
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41   24                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

COMPND    HMDB0302189
HETATM    1  C1  UNL     1       3.339   2.726  -0.774  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.850   1.427  -0.115  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.589   1.059  -0.773  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.962  -0.124  -1.636  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.779  -1.089  -1.578  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.262  -0.242  -0.998  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.455  -0.820  -0.408  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.175  -1.848  -1.244  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.360  -2.348  -0.412  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.026  -3.283  -1.187  1.00  0.00           O  
HETATM   11  C10 UNL     1      -4.301  -1.184  -0.196  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.591  -1.599   0.438  1.00  0.00           C  
HETATM   13  C12 UNL     1      -6.546  -0.452   0.466  1.00  0.00           C  
HETATM   14  O2  UNL     1      -6.987  -0.161   1.770  1.00  0.00           O  
HETATM   15  C13 UNL     1      -5.930   0.797  -0.079  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.599   1.125   0.527  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.640  -0.035   0.540  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.287  -0.424   1.957  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.434   0.360  -0.265  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.778   1.612   0.142  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.405   1.538   0.686  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.500   0.527   0.091  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.974  -0.402   1.177  1.00  0.00           C  
HETATM   24  O3  UNL     1       3.115  -0.660  -1.129  1.00  0.00           O  
HETATM   25  C22 UNL     1       3.812   0.326  -0.460  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.398  -0.337   0.785  1.00  0.00           C  
HETATM   27  C24 UNL     1       5.751  -0.977   0.438  1.00  0.00           C  
HETATM   28  C25 UNL     1       6.699   0.189   0.254  1.00  0.00           C  
HETATM   29  C26 UNL     1       7.963  -0.189  -0.456  1.00  0.00           C  
HETATM   30  C27 UNL     1       5.924   1.275  -0.456  1.00  0.00           C  
HETATM   31  O4  UNL     1       4.867   0.812  -1.193  1.00  0.00           O  
HETATM   32  H1  UNL     1       4.044   2.501  -1.611  1.00  0.00           H  
HETATM   33  H2  UNL     1       2.477   3.256  -1.267  1.00  0.00           H  
HETATM   34  H3  UNL     1       3.745   3.432  -0.041  1.00  0.00           H  
HETATM   35  H4  UNL     1       2.805   1.644   0.960  1.00  0.00           H  
HETATM   36  H5  UNL     1       1.156   1.846  -1.423  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.131   0.215  -2.674  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.009  -2.022  -1.079  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.483  -1.356  -2.633  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.537   0.552  -1.751  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.353  -1.249   0.606  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.514  -2.696  -1.508  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.596  -1.327  -2.126  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.020  -2.818   0.509  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.503  -3.961  -0.683  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.548  -0.792  -1.215  1.00  0.00           H  
HETATM   47  H16 UNL     1      -6.027  -2.405  -0.176  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.464  -1.970   1.474  1.00  0.00           H  
HETATM   49  H18 UNL     1      -7.476  -0.645  -0.119  1.00  0.00           H  
HETATM   50  H19 UNL     1      -7.281  -0.991   2.219  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.893   0.804  -1.202  1.00  0.00           H  
HETATM   52  H21 UNL     1      -6.620   1.642   0.179  1.00  0.00           H  
HETATM   53  H22 UNL     1      -4.201   2.000  -0.066  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.772   1.515   1.561  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.852  -1.426   2.026  1.00  0.00           H  
HETATM   56  H25 UNL     1      -2.651   0.377   2.380  1.00  0.00           H  
HETATM   57  H26 UNL     1      -4.230  -0.426   2.545  1.00  0.00           H  
HETATM   58  H27 UNL     1      -2.822   0.485  -1.322  1.00  0.00           H  
HETATM   59  H28 UNL     1      -1.775   2.376  -0.692  1.00  0.00           H  
HETATM   60  H29 UNL     1      -2.425   2.102   0.931  1.00  0.00           H  
HETATM   61  H30 UNL     1       0.096   2.544   0.551  1.00  0.00           H  
HETATM   62  H31 UNL     1      -0.461   1.438   1.812  1.00  0.00           H  
HETATM   63  H32 UNL     1       1.276  -1.386   0.840  1.00  0.00           H  
HETATM   64  H33 UNL     1       0.092  -0.559   1.866  1.00  0.00           H  
HETATM   65  H34 UNL     1       1.717   0.133   1.783  1.00  0.00           H  
HETATM   66  H35 UNL     1       3.759  -1.205   1.113  1.00  0.00           H  
HETATM   67  H36 UNL     1       4.512   0.356   1.617  1.00  0.00           H  
HETATM   68  H37 UNL     1       6.027  -1.634   1.266  1.00  0.00           H  
HETATM   69  H38 UNL     1       5.662  -1.509  -0.534  1.00  0.00           H  
HETATM   70  H39 UNL     1       6.994   0.502   1.298  1.00  0.00           H  
HETATM   71  H40 UNL     1       7.851  -0.951  -1.225  1.00  0.00           H  
HETATM   72  H41 UNL     1       8.412   0.771  -0.844  1.00  0.00           H  
HETATM   73  H42 UNL     1       8.729  -0.570   0.280  1.00  0.00           H  
HETATM   74  H43 UNL     1       5.663   2.032   0.307  1.00  0.00           H  
HETATM   75  H44 UNL     1       6.632   1.775  -1.155  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   25   35
CONECT    3    4   22   36
CONECT    4    5   24   37
CONECT    5    6   38   39
CONECT    6    7   22   40
CONECT    7    8   19   41
CONECT    8    9   42   43
CONECT    9   10   11   44
CONECT   10   45
CONECT   11   12   17   46
CONECT   12   13   47   48
CONECT   13   14   15   49
CONECT   14   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   19
CONECT   18   55   56   57
CONECT   19   20   58
CONECT   20   21   59   60
CONECT   21   22   61   62
CONECT   22   23
CONECT   23   63   64   65
CONECT   24   25
CONECT   25   26   31
CONECT   26   27   66   67
CONECT   27   28   68   69
CONECT   28   29   30   70
CONECT   29   71   72   73
CONECT   30   31   74   75
END

HMDB0302189
     RDKit          3D
F-Chlorogenin
 75 80  0  0  0  0  0  0  0  0999 V2000
    3.3395    2.7264   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    1.4273   -0.1149 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5889    1.0595   -0.7731 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9616   -0.1241   -1.6361 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7792   -1.0891   -1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618   -0.2416   -0.9982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4553   -0.8195   -0.4076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1752   -1.8479   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -2.3485   -0.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0263   -3.2835   -1.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005   -1.1843   -0.1960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5907   -1.5991    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458   -0.4522    0.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9875   -0.1606    1.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297    0.7968   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    1.1249    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -0.0349    0.5399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2873   -0.4242    1.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    0.3597   -0.2652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7777    1.6120    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    1.5385    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    0.5266    0.0909 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9736   -0.4018    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -0.6595   -1.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    0.3258   -0.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3984   -0.3367    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -0.9774    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986    0.1892    0.2538 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9631   -0.1893   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9241    1.2755   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    0.8115   -1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437    2.5007   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    3.2559   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    3.4320   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.6445    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    1.8463   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314    0.2152   -2.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091   -2.0221   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -1.3562   -2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    0.5521   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -1.2488    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142   -2.6958   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -1.3266   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -2.8178    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026   -3.9612   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482   -0.7925   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0266   -2.4054   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637   -1.9704    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4765   -0.6447   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2812   -0.9911    2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929    0.8035   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6204    1.6418    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    1.9999   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719    1.5154    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -1.4259    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    0.3769    2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -0.4256    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    0.4849   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    2.3764   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    2.1022    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964    2.5444    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    1.4382    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -1.3860    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -0.5593    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171    0.1326    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594   -1.2047    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119    0.3559    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269   -1.6340    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625   -1.5093   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.5022    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8515   -0.9511   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120    0.7713   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7293   -0.5702    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625    2.0320    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6319    1.7750   -1.1549 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
  4 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 25  2  1  0
 22  3  1  0
 31 25  1  0
 22  6  1  0
 19  7  1  0
 17 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  3 36  1  6
  4 37  1  6
  5 38  1  0
  5 39  1  0
  6 40  1  6
  7 41  1  1
  8 42  1  0
  8 43  1  0
  9 44  1  1
 10 45  1  0
 11 46  1  6
 12 47  1  0
 12 48  1  0
 13 49  1  6
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  6
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  1
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄O₄

Average Molecular Weight

432.645

Monoisotopic Molecular Weight

432.323959897

IUPAC Name

(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',19'-diol

Traditional Name

(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',19'-diol

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(O)[C@@]5([H])C[C@@]([H])(O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@@]1(CC[C@@]([H])(C)CO1)O2

InChI Identifier

InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1

InChI Key

PZNPHSFXILSZTM-JUGSJECZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Spirostane skeleton
3-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Steroid
Ketal
Oxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Soft-necked garlic (FooDB: FOOD00850)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.09	ALOGPS
logP	4.02	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.75	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	121.01 m³·mol⁻¹	ChemAxon
Polarizability	52.2 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	210.476	32859911
AllCCS	[M+H-H2O]+	208.615	32859911
AllCCS	[M+Na]+	212.667	32859911
AllCCS	[M+NH4]+	212.181	32859911
AllCCS	[M-H]-	207.298	32859911
AllCCS	[M+Na-2H]-	209.05	32859911
AllCCS	[M+HCOO]-	211.134	32859911
DeepCCS	[M-2H]-	221.669	30932474
DeepCCS	[M+Na]+	195.35	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - F-Chlorogenin 10V, Positive-QTOF	splash10-014i-3025900000-005759ee34a681e549c0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - F-Chlorogenin 20V, Positive-QTOF	splash10-00xs-4093300000-c8137ee3fc1b334139ab	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - F-Chlorogenin 40V, Positive-QTOF	splash10-066r-9056000000-4329390a54f0bb28c320	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - F-Chlorogenin 10V, Negative-QTOF	splash10-00lr-4001900000-89737b67feb56bae786d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - F-Chlorogenin 20V, Negative-QTOF	splash10-02u0-2009500000-c501c6c959f065d4af18	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - F-Chlorogenin 40V, Negative-QTOF	splash10-014i-9006000000-e7064d42c03d8f7f091a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - F-Chlorogenin 10V, Positive-QTOF	splash10-001i-0020900000-a800e68f4cb8dd3f2b49	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - F-Chlorogenin 20V, Positive-QTOF	splash10-00su-0194500000-d9808e4c7f9f46317672	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - F-Chlorogenin 40V, Positive-QTOF	splash10-0006-2490000000-51fb95cc3ca90d3ba853	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - F-Chlorogenin 10V, Negative-QTOF	splash10-001i-0000900000-f99193fc2ae16b7de32c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - F-Chlorogenin 20V, Negative-QTOF	splash10-001i-0000900000-f99193fc2ae16b7de32c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - F-Chlorogenin 40V, Negative-QTOF	splash10-0059-0113900000-97d177c9a0f2797d7b9c	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003600

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12303065

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for F-Chlorogenin (HMDB0302189)

MOL for HMDB0302189 (F-Chlorogenin)

3D MOL for HMDB0302189 (F-Chlorogenin)

3D SDF for HMDB0302189 (F-Chlorogenin)

3D-SDF for HMDB0302189 (F-Chlorogenin)

PDB for HMDB0302189 (F-Chlorogenin)

3D PDB for HMDB0302189 (F-Chlorogenin)

SMILES for HMDB0302189 (F-Chlorogenin)

INCHI for HMDB0302189 (F-Chlorogenin)

Structure for HMDB0302189 (F-Chlorogenin)

3D Structure for HMDB0302189 (F-Chlorogenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra