Marvin 03161018352D 67 70 0 0 1 0 999 V2000 10.0936 -8.6652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0936 -9.4901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3775 -9.8999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6737 -9.4916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6739 -8.6666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9577 -8.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8221 -9.9127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3775 -10.7249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9577 -9.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3898 -8.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2539 -8.6681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5128 -7.8448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2298 -8.2527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5128 -7.0165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2298 -6.6084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9469 -7.8448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9469 -7.0165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2298 -9.0811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6640 -8.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8081 -6.6084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6640 -6.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5226 -4.5459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5226 -5.3709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8081 -4.1334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8081 -5.7834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0936 -4.5459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0936 -5.3709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2371 -4.1334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2371 -5.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3792 -4.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6647 -5.3709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9503 -5.7834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6647 -4.5459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2358 -5.3708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9503 -4.1333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2358 -4.5458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9502 -6.6085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 -5.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 -4.1334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9502 -3.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2357 -2.8959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9516 -2.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9516 -2.8959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2371 -1.6584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2371 -3.3084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5226 -2.0709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5226 -2.8959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6661 -1.6584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6661 -3.3084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8082 -3.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8082 -1.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0937 -2.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3792 -3.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3792 -5.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2357 -7.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 -6.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2357 -7.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3806 -2.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0950 -3.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3806 -2.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9516 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6660 -5.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9516 -4.5459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8081 -8.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8221 -10.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5365 -11.1502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1076 -11.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 10 1 1 0 0 0 0 2 7 1 6 0 0 0 3 2 1 0 0 0 0 3 8 1 1 0 0 0 4 3 1 0 0 0 0 4 9 1 1 0 0 0 5 4 1 0 0 0 0 10 5 1 0 0 0 0 5 6 1 1 0 0 0 11 6 1 0 0 0 0 13 12 1 0 0 0 0 14 12 1 0 0 0 0 12 64 1 6 0 0 0 16 13 1 0 0 0 0 13 18 1 1 0 0 0 15 14 1 0 0 0 0 14 20 1 6 0 0 0 17 15 1 0 0 0 0 16 19 1 1 0 0 0 17 16 1 0 0 0 0 17 21 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 22 28 1 1 0 0 0 23 29 1 6 0 0 0 25 20 1 1 0 0 0 27 54 1 6 0 0 0 26 30 1 1 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 36 1 0 0 0 0 32 37 1 6 0 0 0 34 38 1 1 0 0 0 36 39 1 1 0 0 0 35 40 1 1 0 0 0 41 40 1 0 0 0 0 42 43 1 0 0 0 0 43 45 1 0 0 0 0 44 46 1 0 0 0 0 45 47 1 0 0 0 0 46 47 1 0 0 0 0 42 48 1 0 0 0 0 43 49 1 6 0 0 0 45 28 1 1 0 0 0 47 50 1 1 0 0 0 46 51 1 1 0 0 0 52 51 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 1 0 0 0 37 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 49 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 29 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 1 64 1 6 0 0 0 7 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 M END > CHEBI:59048 > alpha-D-GalpNAc-(1->2)-alpha-L-Fucp-(1->3)-[beta-D-GalpNAc-(1->4)]-beta-D-Glcp-(1->3)-D-GalNAc-ol > An allergenic amino pentasaccharide which constitutes the minimal structural unit for eliciting sea squirt allergy in the skin of susceptible patients. > 3 > Gp-1beta-b6; GalNAcbeta(1->4)[GalNAcalpha(1->2)Fucalpha(1->3)]GlcNAcbeta(1->3)GalNAc-ol; GalNAcbeta(1-4)[GalNAcalpha(1-2)Fucalpha(1-3)]GlcNAcbeta(1-3)GalNAc-ol; GalNAc(alpha1->2)Fuc(alpha1->3)[GalNAc(beta1->4)]GlcNAc(beta1->3)GalNAc-ol; GalNAc(alpha1-2)Fuc(alpha1-3)[GalNAc(beta1-4)]GlcNAc(beta1-3)GalNAc-ol; beta-D-GalpNAc-(1->4)-[alpha-D-GalpNAc-1->2-alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-D-GalNAc-ol > 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol > C38H66N4O25 > 978.94240 > 978.40161 > 0 > C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O > InChI=1S/C38H66N4O25/c1-11-24(53)30(59)34(67-36-22(41-14(4)50)29(58)27(56)19(9-46)62-36)38(60-11)66-33-23(42-15(5)51)37(64-31(25(54)17(52)7-44)16(6-43)39-12(2)48)63-20(10-47)32(33)65-35-21(40-13(3)49)28(57)26(55)18(8-45)61-35/h11,16-38,43-47,52-59H,6-10H2,1-5H3,(H,39,48)(H,40,49)(H,41,50)(H,42,51)/t11-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37-,38-/m0/s1 > SBWVKIQIIRVDFC-YDJKHBCDSA-N > 2229011 $$$$