LMST04010455
  LIPID_MAPS_STRUCTURE_DATABASE

 34 37  0     0  0            999 V2000
    5.7250   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910   -4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -5.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590   -4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4571   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3231   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3231   -4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570   -5.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4571   -2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3231   -1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1891   -2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1891   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1674   -2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6674   -3.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9982   -3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -5.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5741   -1.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248   -2.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3319   -3.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3231   -1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5686   -1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9863   -0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1564   -1.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1509   -1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7387   -2.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7264   -2.7938    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6348   -3.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8557   -1.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5391   -2.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4571   -4.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2207   -4.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  2  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  3  1  0     0  0
  7 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14  8  1  0     0  0
 13 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 14  1  0     0  0
  5 18  2  0     0  0
 15 19  1  1     0  0
 13 20  1  1     0  0
  2 21  1  1     0  0
  8 22  1  1     0  0
 12 23  2  0     0  0
 19 24  1  0     0  0
 19 25  1  6     0  0
 24 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 29 31  2  0     0  0
 29 32  1  0     0  0
  7 33  1  6     0  0
 14 34  1  6     0  0
M  END
> <LM_ID>
LMST04010455

> <COMMON_NAME>
3,12-diketo-4,6-petromyzonene-24-sulfate

> <SYSTEMATIC_NAME>
3,12-Dioxochola-4,6-dien-24-sulfate

> <FORMULA>
C24H34O6S

> <MASS>
450.21

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Bile acids and derivatives [ST04]

> <SUB_CLASS>
C24 bile acids, alcohols, and derivatives [ST0401]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
FLBHRFZBEVTWKR-IHMUCKAYSA-N

> <INCHI>
InChI=1S/C24H34O6S/c1-15(5-4-12-30-31(27,28)29)19-8-9-20-18-7-6-16-13-17(25)10-11-23(16,2)21(18)14-22(26)24(19,20)3/h6-7,13,15,18-21H,4-5,8-12,14H2,1-3H3,(H,27,28,29)/t15-,18+,19-,20+,21+,23+,24-/m1/s1

> <SMILES>
C1CC(=O)C=C2C=C[C@@]3([H])[C@]4([H])CC[C@H]([C@H](C)CCCOS(O)(=O)=O)[C@@]4(C)C(=O)C[C@]3([H])[C@@]12C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 24:4;O3;S

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171118961

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
7757

> <CITATION>
30200427

$$$$