Mrv2104 03132300152D
26 28 0 0 1 0 999 V2000
0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6538 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -2.3479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9233 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -1.5229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5365 -2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3489 -0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1614 -0.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6917 -1.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4095 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2220 -2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4095 -2.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5971 -2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 1 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
12 11 1 0 0 0 0
12 13 1 6 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
11 17 2 0 0 0 0
3 17 1 0 0 0 0
7 17 1 0 0 0 0
18 10 1 1 0 0 0
18 19 1 6 0 0 0
18 20 1 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
23 25 1 0 0 0 0
23 26 1 0 0 0 0
18 26 1 0 0 0 0
M END
> <DATABASE_ID>
NP0352476
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CO[C@H]1OC(=O)C2=CC=C(C([C@@H](C)C(O)=O)=C12)[C@@]1(C)CCCC(C)(C)C1
> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-12(17(22)23)15-14(21(4)10-6-9-20(2,3)11-21)8-7-13-16(15)19(25-5)26-18(13)24/h7-8,12,19H,6,9-11H2,1-5H3,(H,22,23)/t12-,19+,21+/m1/s1
> <INCHI_KEY>
SPCGZOBIOPSFNH-SIJSFFJVSA-N
> <FORMULA>
C21H28O5
> <MOLECULAR_WEIGHT>
360.45
> <EXACT_MASS>
360.193674002
$$$$