Marvin 10231214152D 37 41 0 0 0 0 999 V2000 3.6829 -11.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 -12.6660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3940 -13.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 -11.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1008 -11.8429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1021 -12.6660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8120 -13.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5263 -12.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8094 -11.4314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5275 -11.8424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5274 -10.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 -10.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2456 -10.6084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2399 -11.4339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9518 -11.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6710 -11.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9591 -10.1915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6754 -10.6137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2986 -10.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9626 -9.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1373 -9.3856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9684 -13.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -13.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0936 -11.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5206 -11.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2404 -9.7828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3832 -11.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0976 -13.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8051 -12.2523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9561 -11.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5904 -8.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8543 -7.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7840 -8.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -12.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3848 -11.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0965 -10.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6013 -13.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21 17 1 0 0 0 0 5 4 1 0 0 0 0 2 22 1 1 0 0 0 5 6 1 0 0 0 0 3 23 1 0 0 0 0 9 12 1 0 0 0 0 5 24 1 1 0 0 0 10 14 1 0 0 0 0 10 25 1 1 0 0 0 13 11 1 0 0 0 0 13 26 1 1 0 0 0 11 12 1 0 0 0 0 18 27 1 1 0 0 0 13 14 1 0 0 0 0 6 28 1 6 0 0 0 1 2 1 0 0 0 0 9 29 1 6 0 0 0 1 4 1 0 0 0 0 17 30 1 6 0 0 0 2 3 1 0 0 0 0 21 31 1 6 0 0 0 5 9 1 0 0 0 0 31 32 2 0 0 0 0 13 17 1 0 0 0 0 31 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 6 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 3 6 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 27 35 2 0 0 0 0 20 21 1 0 0 0 0 27 36 1 0 0 0 0 3 37 1 0 0 0 0 M END > CHEBI:3087 > betulinic acid > A pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3β-hydroxy and 28-carboxy substituents. It is found in the bark and other plant parts of several species of plants including Syzygium claviflorum. It exhibits anti-HIV, antimalarial, antineoplastic and anti-inflammatory properties. > 3 > CHEBI:65491 > Mairin; Betulinic acid > 3beta-hydroxylup-20(29)-en-28-oic acid > C30H48O3 > 456.70030 > 456.36035 > 0 > [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O > InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 > QGJZLNKBHJESQX-FZFNOLFKSA-N > 472-15-1 > 2711110 > 472-15-1 > C08619 > C00003741 > LMPR0106140004 > Betulinic_acid > 14595673; 15083202; 20075711; 7489361; 8176401 $$$$