LMST04010453
  LIPID_MAPS_STRUCTURE_DATABASE

 38 41  0     0  0            999 V2000
    5.9729   -3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -5.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694   -4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800   -3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6835   -4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6835   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7799   -5.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800   -2.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6835   -1.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870   -2.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870   -3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6076   -2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1293   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4311   -3.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -5.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0319   -1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6459   -1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116   -3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6926   -3.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672   -5.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   -5.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6835   -1.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0695   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4187   -0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6827   -2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7203   -1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3335   -2.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3640   -2.9148    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2684   -3.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4989   -1.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3945   -3.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800   -4.2775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6199   -4.2770    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  1  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  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
 13 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 14  1  0     0  0
  6 18  2  0     0  0
  5 19  2  0     0  0
 15 20  1  1     0  0
 13 21  1  1     0  0
  2 22  1  1     0  0
  8 23  1  1     0  0
  3 24  1  6     0  0
  9 25  1  6     0  0
 12 26  1  6     0  0
 20 27  1  0     0  0
 20 28  1  6     0  0
 27 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 32 34  2  0     0  0
 32 35  1  0     0  0
  7 36  1  6     0  0
 18 37  1  0     0  0
 14 38  1  6     0  0
M  END
> <LM_ID>
LMST04010453

> <COMMON_NAME>
Petromylidene C

> <SYSTEMATIC_NAME>
2-(E)-ethylidene-7alpha,12alpha,24-trihydroxy-5alpha-cholan-3-one-24-sulfate

> <FORMULA>
C26H42O7S

> <MASS>
498.27

> <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>
VFJIRIIPPFTHQR-AOUFIDPNSA-N

> <INCHI>
InChI=1S/C26H42O7S/c1-5-16-14-25(3)17(11-21(16)27)12-22(28)24-19-9-8-18(26(19,4)23(29)13-20(24)25)15(2)7-6-10-33-34(30,31)32/h5,15,17-20,22-24,28-29H,6-14H2,1-4H3,(H,30,31,32)/b16-5+/t15-,17-,18-,19+,20+,22-,23+,24+,25+,26-/m1/s1

> <SMILES>
C1/C(=C\C)/C(=O)C[C@]2([H])C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@H]([C@H](C)CCCOS(O)(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]12C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 26:2;O4;S

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171120974

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
7757

> <CITATION>
30200427

$$$$