Mrv1652304292203212D 48 51 0 0 1 0 999 V2000 -3.8593 0.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5893 1.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2391 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3193 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5893 -1.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 0.2014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1589 -0.5782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 0.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 1.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 -0.2664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 -0.1105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8116 -0.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 -1.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -0.5782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 1.1751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 1.6046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 2.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 2.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 1.8443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0691 1.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9670 0.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 1.6675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4870 1.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 1.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9050 0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6650 1.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3230 0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2209 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4609 -0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8029 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8789 -0.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0830 1.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 1.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 2.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 3.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 1.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6695 0.2014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 13 1 1 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 24 25 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 1 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 31 36 1 0 0 0 0 34 37 1 0 0 0 0 33 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 40 45 1 0 0 0 0 43 46 1 0 0 0 0 42 47 1 0 0 0 0 1 48 1 0 0 0 0 M END > NP0080316 > NP-MRD > N[C@@H](CC1=CC=C(O)C(O)=C1)C(=O)N[C@@H](CC1=CC(O)=C(O)C=C1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N\C=C\C1=CC(O)=C(O)C=C1 > InChI=1S/C33H37N5O10/c34-21(12-19-4-7-25(40)28(43)15-19)31(46)37-22(13-20-5-8-26(41)29(44)16-20)32(47)36-17-30(45)38-11-1-2-23(38)33(48)35-10-9-18-3-6-24(39)27(42)14-18/h3-10,14-16,21-23,39-44H,1-2,11-13,17,34H2,(H,35,48)(H,36,47)(H,37,46)/b10-9+/t21-,22-,23-/m0/s1 > AQYGCJOAEAROGD-UQSARDNLSA-N > C33H37N5O10 > 663.684 > 663.254042411 > 11 > 85 > 67.29240797200067 > 0 > 10 > 0 > 0 > (2S)-1-{2-[(2S)-2-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanamido]-3-(3,4-dihydroxyphenyl)propanamido]acetyl}-N-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyrrolidine-2-carboxamide > 1.41 > 0.2857157966919993 > -3.92 > 1 > 4 > 1 > 9.274599230231141 > 8.812152068645862 > 7.680430075544124 > 255.00999999999993 > 172.8877 > 12 > 0 > 7.94e-02 g/l > (2S)-1-{2-[(2S)-2-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanamido]-3-(3,4-dihydroxyphenyl)propanamido]acetyl}-N-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyrrolidine-2-carboxamide > 0 > NP0080316 > Tunichrome Sp-1 $$$$