LMST03020305
  LIPID_MAPS_STRUCTURE_DATABASE

 36 39  0     0  0            999 V2000
    9.1121    6.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2303    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485    6.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485    7.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2303    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2303    9.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812    9.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812   10.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2303   11.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1121    7.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2303   12.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812   12.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   12.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   11.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6340   11.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6340   12.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7832   12.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   13.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   10.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5293   13.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7832   13.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6340   14.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7832   14.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   14.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9629    6.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    8.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1455    9.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1455   10.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946    9.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4847   13.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3358   14.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1866   13.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0374   14.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1866   12.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0374   13.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3358   15.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 14 19  1  6  0  0  0
 17 20  1  6  0  0  0
 17 21  1  0  0  0  0
 22 21  1  0  0  0  0
 21 23  1  1  0  0  0
 21 24  1  6  0  0  0
  1 25  1  1  0  0  0
  4 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27  6  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 30 22  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
> <LM_ID>
LMST03020305

> <COMMON_NAME>
(6RS,24R)-24,25-dihydroxyvitamin D3 6,19-sulfur dioxide adduct

> <SYSTEMATIC_NAME>
(7E)-(3S,6RS,24R)-6,19-epithio-9,10-seco-5(10),7-cholestadiene-3,24,25-triol S,S-dioxide

> <FORMULA>
C27H44O5S

> <MASS>
480.29

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(6RS,24R)-24,25-dihydroxycholecalciferol 6,19-sulfur dioxide adduct

> <INCHI_KEY>
RIOFNTIVOWMLCP-MKAOUQHCSA-N

> <INCHI>
InChI=1S/C27H44O5S/c1-17(7-12-25(29)26(2,3)30)22-10-11-23-18(6-5-13-27(22,23)4)14-24-21-15-20(28)9-8-19(21)16-33(24,31)32/h14,17,20,22-25,28-30H,5-13,15-16H2,1-4H3/b18-14+/t17-,20+,22-,23+,24?,25-,27-/m1/s1

> <SMILES>
[C@@H]1(O)CC2C(S(=O)(=O)CC=2CC1)/C=C1/[C@]2([H])CC[C@@]([C@@](C)([H])CC[C@@H](O)C(O)(C)C)([H])[C@@]2(C)CCC/1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547455

> <LIPIDBANK_ID>
VVD0332

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
2588294

$$$$