CDK    9/10/12,15:49

 26 28  0  0  0  0  0  0  0  0999 V2000
   -4.4983    1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995    0.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875    1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734    1.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361    1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632    2.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -0.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    2.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078    1.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -0.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872   -0.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902   -2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249   -2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -2.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -2.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  1  2  2  0  0  0  0 
  8 15  2  0  0  0  0 
  5  8  1  0  0  0  0 
  7 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 17  1  0  0  0  0 
  7 10  1  0  0  0  0 
 13 18  1  0  0  0  0 
  9  8  1  0  0  0  0 
 12 19  1  0  0  0  0 
  5  4  2  0  0  0  0 
  3 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 11 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  6  0  0  0 
 11 12  2  0  0  0  0 
 24 26  1  0  0  0  0 
M  END
> <ID>
CHEBI:67279

> <NAME>
lupinacidin C

> <DEFINITION>
A natural product found in Micromonospora lupini str. Lupac 08. 

> <STAR>
2

> <SYNONYM>
1,3,5-Trihydroxy-2-methyl-4-[(3S)-3-methylpentyl]-9,10-anthraquinone

> <FORMULA>
C21H22O5

> <MASS>
354.39640

> <MONOISOTOPIC_MASS>
354.14672

> <CHARGE>
0

> <SMILES>
CC[C@H](C)CCc1c(O)c(C)c(O)c2C(=O)c3cccc(O)c3C(=O)c12

> <INCHI>
InChI=1S/C21H22O5/c1-4-10(2)8-9-13-16-17(19(24)11(3)18(13)23)20(25)12-6-5-7-14(22)15(12)21(16)26/h5-7,10,22-24H,4,8-9H2,1-3H3/t10-/m0/s1

> <INCHIKEY>
AEKIVMGNSYCSFZ-JTQLQIEISA-N

> <PUBMED_CITATION>
21226490

$$$$