Ketcher 11151715412D 1 1.00000 0.00000 0 43 46 0 1 0 999 V2000 5.2598 -4.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 -7.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -6.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 -4.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2598 -7.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7238 -7.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9918 -4.8595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 -2.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7238 -4.8595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9201 -7.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9918 -7.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2598 -5.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 -6.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1259 -6.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1259 -7.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5277 -5.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5278 -4.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 -4.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8578 -7.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9918 -5.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8578 -6.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 -3.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7238 -5.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5899 -6.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4560 -5.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3220 -6.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1881 -5.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3220 -7.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0541 -6.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1881 -7.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0541 -7.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4918 -8.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4918 -8.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4919 -8.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9918 -9.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9918 -11.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9919 -11.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 -10.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9918 -9.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4918 -10.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4919 -10.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9919 -9.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 -9.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 1 18 1 0 0 0 13 2 1 6 0 0 16 3 1 1 0 0 17 4 1 6 0 0 5 15 1 0 0 0 6 19 1 0 0 0 7 20 2 0 0 0 8 22 1 0 0 0 9 23 2 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 14 1 1 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 22 1 1 0 0 19 21 2 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 28 30 2 0 0 0 29 31 2 0 0 0 30 31 1 0 0 0 11 32 1 4 0 0 33 11 1 1 0 0 34 33 1 0 0 0 34 42 1 0 0 0 39 35 1 6 0 0 40 36 1 1 0 0 41 37 1 6 0 0 38 43 1 0 0 0 33 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 1 0 0 M END > CHEBI:139030 > hydroxysafflor yellow A > A C-glycosyl compound that is 3,4,5-trihydroxycyclohexa-2,5-dien-1-one which is substituted by β-D-glucosyl groups at positions 2 and 4, and by a p-hydroxycinnamoyl group at position 6. It is the main bioactive compound of a traditional Chinese medicine obtained from safflower (Carthamus tinctorius). > 3 > safflomin A; HSYA; 2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-prop-2-en-1-yl)]cyclohexa-2,5-dien-1-one; 2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-2-propen-1-yl)]-2,5-cyclohexadien-1-one > C27H32O16 > 612.534 > 612.16903 > 0 > O1[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C2=C(O)C(C(O)=C(C2=O)C(=O)/C=C/C3=CC=C(O)C=C3)(O)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO > InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-30,32-33,35-41H,7-8H2/b6-3+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s1 > LIPJRCGLQNIXGO-ONZBGLOFSA-N > 78281-02-4 > 8669627 > 78281-02-4 > 25626885; 26607471; 26754542; 26777519; 27063983; 27086971; 27176815; 27457091; 27599591; 27713966; 27731393; 27894114; 27909717; 28068632; 28074914; 28097465; 28122306; 28154251; 28191279; 28264629; 28468657; 28553231; 28840700; 28932195; 28966242; 29076598; 29107614; 29107696 $$$$