LMST04010464
  LIPID_MAPS_STRUCTURE_DATABASE

 33 36  0     0  0            999 V2000
    5.4838   -7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3647   -8.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3647   -9.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   -9.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037   -9.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037   -8.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2448   -7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1252   -8.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1252   -9.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2448   -9.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2447   -6.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1251   -6.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0053   -6.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0053   -7.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7664   -6.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665   -7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8863   -6.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3647   -7.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0053   -5.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235   -9.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886   -7.3841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827   -8.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0181   -8.3930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4974   -5.7476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8863   -5.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1317   -4.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7571   -4.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6429   -5.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5136   -4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3993   -5.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3781   -6.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4987   -3.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4143   -6.0155    0.0000 C   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  2  0     0  0
  2  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  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
 15 16  1  0     0  0
 14 16  1  0     0  0
 13 17  1  0     0  0
 17 15  1  0     0  0
  2 18  1  1     0  0
 13 19  1  1     0  0
  5 20  2  0     0  0
  8 21  1  1     0  0
  7 22  1  6     0  0
 14 23  1  6     0  0
 17 24  1  6     0  0
 17 25  1  0     0  0
 25 26  1  6     0  0
 25 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 11 31  1  6     0  0
 29 32  2  0     0  0
 30 33  1  0     0  0
M  END
> <LM_ID>
LMST04010464

> <COMMON_NAME>
Dendronesterone E

> <SYSTEMATIC_NAME>
methyl 3-oxo,11alpha-hydroxy-chola-1,4,22E-triene-24-oate

> <FORMULA>
C25H34O4

> <MASS>
398.25

> <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>
PMZCPXBKSFUOJF-KIIPRWGQSA-N

> <INCHI>
InChI=1S/C25H34O4/c1-15(5-10-22(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)23(18)21(27)14-25(19,20)3/h5,10-13,15,18-21,23,27H,6-9,14H2,1-4H3/b10-5+/t15-,18+,19-,20+,21-,23-,24+,25-/m1/s1

> <SMILES>
C1=CC(=O)C=C2CC[C@@]3([H])[C@]4([H])CC[C@@]([C@@H](/C=C/C(=O)OC)C)([H])[C@@]4(C)C[C@@H](O)[C@]3([H])[C@@]12C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 25:5;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171120026

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
51110

> <CITATION>
35031429

$$$$