LMST03020684
  LIPID_MAPS_STRUCTURE_DATABASE

 36 38  0     0  0            999 V2000
   12.9920   10.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8585   11.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8585   12.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9920   12.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254   12.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254   11.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8103   11.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3984   11.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8103   12.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8103   13.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6733   14.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5399   13.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4064   14.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2731   13.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9920    9.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9471   14.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1397   14.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2731   12.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    9.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    8.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2587    7.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2587    6.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    6.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9920    6.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9920    7.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8585   10.3592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957    6.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1397   13.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5292    6.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6626    6.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959    6.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294    6.3627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8103   14.6710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8585   13.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6768   13.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8550    8.3599    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  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 15  2  0  0  0  0
 10 16  1  6  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
  2 26  1  6  0  0  0
 22 27  1  6  0  0  0
 14 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  1  0  0  0
  3 34  1  1  0  0  0
  9 35  1  6  0  0  0
 25 36  2  0  0  0  0
M  END
> <LM_ID>
LMST03020684

> <COMMON_NAME>
3'-O-Aminopropyl-25-hydroxyvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(3S)-3-(3'-O-amino-propyl)-9,10-seco-5,7,10(19)-cholestatriene-3,25-triol

> <FORMULA>
C30H51NO2

> <MASS>
457.39

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
RAIPMHBURQASRR-BAUWAPLESA-N

> <INCHI>
InChI=1S/C30H51NO2/c1-22-11-14-26(33-20-8-19-31)21-25(22)13-12-24-10-7-18-30(5)27(15-16-28(24)30)23(2)9-6-17-29(3,4)32/h12-13,23,26-28,32H,1,6-11,14-21,31H2,2-5H3/b24-12+,25-13-/t23-,26+,27-,28+,30-/m1/s1

> <SMILES>
C1(=C/C=C2\C(=C)CC[C@H](OCCCN)C\2)/CCC[C@]2(C)[C@@]([H])([C@]([H])(C)CCCC(O)(C)C)CC[C@@]/12[H]

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
191921

> <ABBREVIATION>
-

> <CAYMAN_ID>
23122

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
12020395

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
8539795

$$$$