LMST01080018
  LIPID_MAPS_STRUCTURE_DATABASE

 35 40  0  0  0  0  0  0  0  0999 V2000
    6.9354    7.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    7.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354    6.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    6.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    7.2206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3163    7.6193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6258    7.2206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3163    8.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    8.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    8.4167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6973    7.6193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0784    7.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0784    8.4167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3879    8.8152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6973    9.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    7.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    7.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3012    6.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    7.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7689    8.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3879    9.6127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9269   10.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2388   10.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7615    9.6045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6792    9.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6026    9.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1620   10.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.4234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5544    6.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    6.4234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6258    5.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3163    6.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3163    5.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0800   10.4515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7704   10.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 28  1  0  0  0  0
 28  3  1  0  0  0  0
  3 30  1  0  0  0  0
 30 32  1  0  0  0  0
 32  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1  7  1  0  0  0  0
 30  7  1  0  0  0  0
  6  7  1  0  0  0  0
  5 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
  7 16  1  1  0  0  0
  5 17  1  1  0  0  0
  6 18  1  6  0  0  0
 11 19  1  6  0  0  0
 13 20  1  1  0  0  0
 14 21  1  1  0  0  0
 21 22  1  6  0  0  0
 24 23  1  6  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 34 27  1  0  0  0  0
 27 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 20  1  0  0  0  0
 28 29  1  1  0  0  0
 30 31  1  6  0  0  0
 32 33  1  1  0  0  0
 34 26  1  1  0  0  0
 34 35  1  0  0  0  0
M  END
> <LM_ID>
LMST01080018

> <COMMON_NAME>
beta-Chlorogenin

> <SYSTEMATIC_NAME>
(25R)-5alpha-spirostan-3beta,6beta-diol 

> <FORMULA>
C27H44O4

> <MASS>
432.32

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Spirostanols and derivatives [ST0108]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
PZNPHSFXILSZTM-LHCNFSBLSA-N

> <INCHI>
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

> <SMILES>
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])C[C@@H](O)[C@@]2([H])C[C@@H](O)C1)CC[C@@H](C)CO6)C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 27:2;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
10717615

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
2565906

> <CITATION>
-

$$$$