Marvin 05131012202D 25 24 0 0 1 0 999 V2000 15.8877 -7.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1692 -7.7316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9143 -6.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1692 -8.5566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6062 -7.7582 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.6714 -7.7472 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.4772 -7.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4506 -8.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7587 -8.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4506 -9.7807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3216 -8.5566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0401 -8.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6031 -8.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8846 -8.5566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1660 -8.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4475 -8.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6031 -9.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8846 -7.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7330 -8.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0185 -8.5832 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.0185 -7.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3041 -8.9957 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8050 -9.3801 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.5785 -9.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7535 -9.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 5 1 1 0 0 0 0 2 4 1 1 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 7 6 1 0 0 0 0 9 8 1 0 0 0 0 10 8 2 0 0 0 0 12 9 1 0 0 0 0 12 11 1 0 0 0 0 13 11 1 0 0 0 0 14 13 1 0 0 0 0 17 13 2 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 14 18 1 1 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M CHG 3 5 -1 22 -1 23 -1 M END > CHEBI:59458 > N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate(3-) > Trianion of N-[(R)-4-phosphopantothenoyl]-L-cysteine arising from deprotonation of carboxylic acid and phosphate functions. > 3 > CHEBI:57507 > N-((R)-4-phosphopantothenoyl)-L-cysteine > N-{N-[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]-beta-alanyl}-L-cysteinate; N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate trianion > C12H20N2O9PS > 399.33400 > 399.06436 > -3 > CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O > InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-3/t7-,9-/m0/s1 > XQYALQVLCNHCFT-CBAPKCEASA-K $$$$