Marvin  12031214482D          

 40 43  0  0  1  0            999 V2000
   -1.7029    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4405    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2739   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.1960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1550    0.2165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1550    1.0415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4405    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    1.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9884   -1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1318   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -1.4335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7029   -2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2496    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871   -0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621   -0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -0.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    1.0415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9396    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    3.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685    2.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    5.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    4.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    5.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    1.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 28  1  0  0  0  0
 13  6  1  0  0  0  0
 12 11  1  0  0  0  0
 12  7  1  0  0  0  0
  9 29  1  0  0  0  0
  9  5  1  0  0  0  0
 11  9  1  0  0  0  0
 11  4  1  0  0  0  0
  5 17  1  0  0  0  0
  5  8  1  1  0  0  0
  5  1  1  0  0  0  0
 23 28  1  0  0  0  0
 29  6  1  0  0  0  0
 23  7  1  0  0  0  0
  3  4  1  0  0  0  0
 17 21  1  0  0  0  0
 17  3  1  0  0  0  0
  2  1  1  0  0  0  0
 19 21  1  0  0  0  0
 19  2  1  0  0  0  0
  9 10  1  1  0  0  0
 11 14  1  6  0  0  0
 12 16  1  1  0  0  0
 13 15  1  6  0  0  0
 17 18  1  6  0  0  0
 19 20  1  6  0  0  0
 21 22  1  6  0  0  0
 23 24  1  1  0  0  0
 24 26  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 28 30  2  0  0  0  0
 30 34  1  0  0  0  0
 30 32  1  0  0  0  0
 32 31  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
 29 40  1  6  0  0  0
M  END
> <ID>
CHEBI:29013

> <NAME>
fusidic acid

> <DEFINITION>
A steroid antibiotic that is isolated from the fermentation broth of Fusidium coccineum.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:42742; CHEBI:5201; CHEBI:24133

> <SYNONYM>
Ramycin; Fusidine; Fusidic acid; Fucidin acid; fucidic acid

> <IUPAC_NAME>
(2Z)-2-[(17Z)-16beta-acetoxy-3alpha,11alpha-dihydroxy-4alpha,8alpha,10,14beta-tetramethyl-5alpha,9beta,13alpha-gonan-17-ylidene]-6-methylhept-5-enoic acid

> <FORMULA>
C31H48O6

> <MASS>
516.70920

> <MONOISOTOPIC_MASS>
516.34509

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC[C@@]3(C)[C@@]([H])([C@H](O)C[C@@]4([H])\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O)[C@@]1(C)CC[C@@H](O)[C@H]2C

> <INCHI>
InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1

> <INCHIKEY>
IECPWNUMDGFDKC-MZJAQBGESA-N

> <BEILSTEIN_REGISTRY_NUMBER>
5672885

> <CAS_REGISTRY_NUMBER>
6990-06-3

> <REAXYS_REGISTRY_NUMBER>
2197692

> <CHEMIDPLUS>
6990-06-3

> <DRUGBANK_ACCESSION>
DB02703

> <KEGG_COMPOUND_ACCESSION>
C06694

> <KEGG_DRUG_ACCESSION>
D04281

> <KNAPSACK_ACCESSION>
C00023903

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR0106040001

> <METACYC_ACCESSION>
CPD0-1606

> <PDBECHEM_ACCESSION>
FUA

> <WIKIPEDIA_ACCESSION>
Fusidic_acid

> <PUBMED_CITATION>
11412963; 12937375; 13899435; 13996455; 15843024; 17082187; 20797618; 22066960; 22100514; 22197537; 22290345; 22308410; 22354299; 22612900; 22645663; 22888356; 23102978; 23114758; 23147726; 8624493

$$$$