Showing NP-Card for Pittosporumxanthin A1 (NP0025425)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:33:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025425 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pittosporumxanthin A1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pittosporumxanthin A1 is found in Pittosporum tobira and Pittosporum tpbira. It was first documented in 2001 (Fujiwara, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0025425 (Pittosporumxanthin A1)
Mrv1652306192119333D
179185 0 0 0 0 999 V2000
5.1484 -0.3375 -3.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1288 0.7744 -3.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2529 1.7452 -2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 3.0002 -2.1362 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0362 3.8052 -3.3754 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0196 4.8837 -3.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6765 5.8366 -4.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6592 6.7656 -3.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0619 6.8482 -2.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9572 7.9212 -2.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3951 5.8914 -1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2438 5.9307 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3618 4.9126 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 4.0313 -0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2143 2.7755 -1.2357 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5215 2.0211 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4581 2.7309 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9463 0.8222 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1253 -0.0182 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4900 -1.1909 1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6700 -2.0196 2.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0920 -3.2105 3.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1301 -3.9217 2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4178 -3.8668 4.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9306 -5.0375 4.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 -5.6046 6.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8943 -6.7642 6.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0892 -7.7113 5.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4247 -7.1379 7.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -8.2411 8.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6835 -8.6024 9.9722 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2026 -9.9350 10.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 -8.9034 10.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0595 -9.0607 8.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9523 -8.7273 11.3644 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1918 -7.9505 12.4337 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3352 -6.5536 12.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7222 -8.3593 12.5186 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9081 -8.1137 11.2170 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4170 -8.9025 11.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5434 -6.6162 11.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 7.6377 -4.7479 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5417 7.4278 -6.1179 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2952 8.7775 -6.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3133 6.3271 -6.8088 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8466 6.4138 -6.6982 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3605 5.9971 -5.3179 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8684 5.6911 -5.2361 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2542 4.4529 -6.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3169 5.5495 -3.7597 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6271 4.4196 -2.9824 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0357 4.4107 -1.5045 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2584 3.3572 -0.6828 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3920 3.6838 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7575 1.9271 -0.9776 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7961 0.8397 -0.4810 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3876 -0.5573 -0.7033 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4195 -1.6919 -0.3229 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1787 -3.0176 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2806 -1.8296 -1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0412 7.1091 -6.2065 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3816 5.8599 -5.4038 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0800 0.6414 -4.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8005 0.3386 -4.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7437 0.0323 -5.0727 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0353 -0.8310 -6.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 -1.4416 -5.1351 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0412 -2.5476 -4.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1219 -1.8079 -5.5722 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0933 -0.6334 -5.6140 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5865 -0.3732 -4.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 0.6119 -6.2312 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2321 1.1633 -5.4613 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6973 1.9447 -4.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4739 2.1587 -6.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6693 -1.3108 -3.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9347 -0.2361 -2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6362 -0.3418 -4.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0970 1.6503 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1249 3.6719 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 3.1622 -4.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9433 4.2488 -3.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9639 7.4926 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9351 8.7375 -2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7570 8.3811 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2383 4.9511 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2894 6.6418 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2966 6.2227 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4385 2.2341 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1202 3.7557 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4681 2.7723 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5344 2.2550 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2702 0.4200 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 0.3214 2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8099 -1.5331 0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3542 -1.5991 3.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0377 -3.4032 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5092 -4.9168 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8492 -4.0308 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1275 -3.3336 4.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2213 -5.5921 4.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0320 -4.9995 6.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9750 -7.8315 6.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3699 -8.6945 5.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4480 -7.3805 4.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1383 -6.4436 8.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4280 -8.9724 8.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 -9.4624 7.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8868 -9.7493 9.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4841 -8.0934 8.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9019 -8.2168 11.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2018 -9.7237 11.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6726 -8.1445 13.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8984 -6.0860 12.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6851 -9.4253 12.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2453 -7.8223 13.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9783 -8.5937 12.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2335 -9.9802 11.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0621 -8.7461 10.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4035 -6.0012 10.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1408 -6.2305 12.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2253 -6.4483 10.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9172 9.5635 -6.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7401 9.1104 -6.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5182 8.7286 -7.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0551 6.3179 -7.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2543 5.7364 -7.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2098 7.4143 -6.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1531 6.8106 -4.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7943 5.1212 -4.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4145 6.5470 -5.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3009 4.1825 -5.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1458 4.6355 -7.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6319 3.5899 -5.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4029 5.3934 -3.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1311 6.5024 -3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8718 3.4597 -3.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5402 4.5392 -3.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1154 4.2389 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8375 5.4077 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1953 3.4268 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4320 3.5984 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0562 4.7055 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7816 3.0154 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5872 0.9652 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3673 6.9878 -7.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4675 5.8463 -5.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 4.9618 -5.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4003 0.6759 -5.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8836 -3.4966 -4.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 -2.3644 -4.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7004 -2.6672 -3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5214 -2.5759 -4.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2257 1.4004 -6.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0221 1.2804 -3.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1098 2.5603 -3.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5226 2.6225 -4.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8411 1.6581 -7.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3372 2.6293 -5.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2101 2.9546 -6.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
31 32 1 0 0 0 0
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27 26 2 0 0 0 0
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62 61 1 0 0 0 0
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M END
3D MOL for NP0025425 (Pittosporumxanthin A1)
RDKit 3D
179185 0 0 0 0 0 0 0 0999 V2000
5.1484 -0.3375 -3.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1288 0.7744 -3.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2529 1.7452 -2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 3.0002 -2.1362 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0362 3.8052 -3.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0196 4.8837 -3.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6765 5.8366 -4.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6592 6.7656 -3.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0619 6.8482 -2.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9572 7.9212 -2.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3951 5.8914 -1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2438 5.9307 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3618 4.9126 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 4.0313 -0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2143 2.7755 -1.2357 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5215 2.0211 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4581 2.7309 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9463 0.8222 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1253 -0.0182 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4900 -1.1909 1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6700 -2.0196 2.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0920 -3.2105 3.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1301 -3.9217 2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4178 -3.8668 4.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9306 -5.0375 4.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 -5.6046 6.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8943 -6.7642 6.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0892 -7.7113 5.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4247 -7.1379 7.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -8.2411 8.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6835 -8.6024 9.9722 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2026 -9.9350 10.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 -8.9034 10.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0595 -9.0607 8.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9523 -8.7273 11.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1918 -7.9505 12.4337 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3352 -6.5536 12.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7222 -8.3593 12.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9081 -8.1137 11.2170 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.5434 -6.6162 11.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 7.6377 -4.7479 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3920 3.6838 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7961 0.8397 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4195 -1.6919 -0.3229 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1787 -3.0176 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2806 -1.8296 -1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0412 7.1091 -6.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3816 5.8599 -5.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0800 0.6414 -4.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8005 0.3386 -4.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7437 0.0323 -5.0727 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0353 -0.8310 -6.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 -1.4416 -5.1351 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0412 -2.5476 -4.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1219 -1.8079 -5.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0933 -0.6334 -5.6140 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.4655 0.6119 -6.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6973 1.9447 -4.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4739 2.1587 -6.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6693 -1.3108 -3.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9347 -0.2361 -2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6362 -0.3418 -4.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0970 1.6503 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5965 3.1622 -4.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4385 2.2341 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1202 3.7557 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4681 2.7723 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5344 2.2550 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8054 0.3214 2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1383 -6.4436 8.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5089 -9.4624 7.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4841 -8.0934 8.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2018 -9.7237 11.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6726 -8.1445 13.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8984 -6.0860 12.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6851 -9.4253 12.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2453 -7.8223 13.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9783 -8.5937 12.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4035 -6.0012 10.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1408 -6.2305 12.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9172 9.5635 -6.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5182 8.7286 -7.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4320 3.5984 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0562 4.7055 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7816 3.0154 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8860 1.7864 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7474 1.7834 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6984 -0.6712 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3673 6.9878 -7.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6144 7.9472 -5.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4675 5.8463 -5.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 4.9618 -5.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4957 0.2291 -3.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8411 1.6581 -7.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3372 2.6293 -5.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2101 2.9546 -6.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
31 32 1 0
36 35 1 0
27 26 2 0
8 42 1 0
7 62 1 0
62 61 1 0
61 43 1 0
43 42 1 0
35 33 1 0
43 45 1 6
26 25 1 0
45 46 1 0
27 28 1 0
46 47 1 0
31 39 1 0
47 48 1 0
22 23 1 0
48 50 1 0
25 24 2 0
50 51 1 0
39 40 1 1
51 52 1 0
52 53 1 0
39 41 1 0
53 55 1 0
24 22 1 0
55 56 1 0
33 34 1 6
4 3 1 0
31 30 1 6
3 2 2 0
36 37 1 0
2 1 1 0
22 21 2 0
2 63 1 0
16 17 1 0
63 64 2 0
65 64 1 1
65 73 1 0
15 4 1 0
38 36 1 0
21 20 1 0
30 29 2 0
73 72 1 0
72 70 1 0
70 69 1 0
69 67 1 0
67 65 1 0
65 66 1 0
20 19 2 0
15 14 1 0
4 5 1 0
5 6 1 0
48 49 1 0
13 14 1 0
53 54 1 0
13 6 2 0
56 57 1 0
38 39 1 0
57 58 1 0
19 18 1 0
58 59 1 0
29 27 1 0
58 60 1 0
18 16 2 0
43 44 1 0
13 11 1 0
11 12 1 0
6 7 1 0
9 10 1 0
8 9 1 0
73 74 1 1
9 11 2 0
73 75 1 0
8 7 2 0
4 80 1 1
16 15 1 0
15 89 1 6
33 31 1 0
70 71 1 0
33 32 1 0
67 68 1 1
67 66 1 0
38115 1 0
38116 1 0
36113 1 1
35111 1 0
35112 1 0
30107 1 0
29106 1 0
26102 1 0
25101 1 0
24100 1 0
21 96 1 0
20 95 1 0
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18 93 1 0
28103 1 0
28104 1 0
28105 1 0
23 97 1 0
23 98 1 0
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40117 1 0
40118 1 0
40119 1 0
41120 1 0
41121 1 0
41122 1 0
34108 1 0
34109 1 0
34110 1 0
37114 1 0
17 90 1 0
17 91 1 0
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5 81 1 0
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62161 1 0
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61159 1 0
61160 1 0
45126 1 0
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46129 1 0
47130 1 0
47131 1 0
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50136 1 0
50137 1 0
51138 1 0
51139 1 0
52140 1 0
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53142 1 6
55146 1 0
55147 1 0
56148 1 0
56149 1 0
3 79 1 0
1 76 1 0
1 77 1 0
1 78 1 0
63163 1 0
64164 1 0
72172 1 0
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70170 1 6
69168 1 0
69169 1 0
49133 1 0
49134 1 0
49135 1 0
54143 1 0
54144 1 0
54145 1 0
57150 1 0
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58152 1 1
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60156 1 0
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44123 1 0
44124 1 0
44125 1 0
12 86 1 0
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12 88 1 0
10 83 1 0
10 84 1 0
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74174 1 0
74175 1 0
74176 1 0
75177 1 0
75178 1 0
75179 1 0
71171 1 0
68165 1 0
68166 1 0
68167 1 0
M END
3D SDF for NP0025425 (Pittosporumxanthin A1)
Mrv1652306192119333D
179185 0 0 0 0 999 V2000
5.1484 -0.3375 -3.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1288 0.7744 -3.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2529 1.7452 -2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 3.0002 -2.1362 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0362 3.8052 -3.3754 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0196 4.8837 -3.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6765 5.8366 -4.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6592 6.7656 -3.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0619 6.8482 -2.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9572 7.9212 -2.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3951 5.8914 -1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2438 5.9307 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3618 4.9126 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 4.0313 -0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2143 2.7755 -1.2357 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5215 2.0211 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4581 2.7309 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9463 0.8222 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1253 -0.0182 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4900 -1.1909 1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6700 -2.0196 2.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0920 -3.2105 3.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1301 -3.9217 2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4178 -3.8668 4.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9306 -5.0375 4.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 -5.6046 6.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8943 -6.7642 6.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0892 -7.7113 5.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4247 -7.1379 7.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -8.2411 8.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6835 -8.6024 9.9722 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2026 -9.9350 10.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 -8.9034 10.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0595 -9.0607 8.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9523 -8.7273 11.3644 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1918 -7.9505 12.4337 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3352 -6.5536 12.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7222 -8.3593 12.5186 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9081 -8.1137 11.2170 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4170 -8.9025 11.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5434 -6.6162 11.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 7.6377 -4.7479 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5417 7.4278 -6.1179 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2952 8.7775 -6.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3133 6.3271 -6.8088 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8466 6.4138 -6.6982 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3605 5.9971 -5.3179 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8684 5.6911 -5.2361 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2542 4.4529 -6.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3169 5.5495 -3.7597 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6271 4.4196 -2.9824 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0357 4.4107 -1.5045 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2584 3.3572 -0.6828 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3920 3.6838 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7575 1.9271 -0.9776 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7961 0.8397 -0.4810 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3876 -0.5573 -0.7033 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4195 -1.6919 -0.3229 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1787 -3.0176 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2806 -1.8296 -1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0412 7.1091 -6.2065 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3816 5.8599 -5.4038 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0800 0.6414 -4.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8005 0.3386 -4.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7437 0.0323 -5.0727 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0353 -0.8310 -6.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 -1.4416 -5.1351 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0412 -2.5476 -4.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1219 -1.8079 -5.5722 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0933 -0.6334 -5.6140 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5865 -0.3732 -4.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 0.6119 -6.2312 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2321 1.1633 -5.4613 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6973 1.9447 -4.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4739 2.1587 -6.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6693 -1.3108 -3.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9347 -0.2361 -2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6362 -0.3418 -4.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0970 1.6503 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1249 3.6719 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 3.1622 -4.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9433 4.2488 -3.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9639 7.4926 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9351 8.7375 -2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7570 8.3811 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2383 4.9511 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2894 6.6418 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2966 6.2227 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4385 2.2341 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1202 3.7557 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4681 2.7723 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5344 2.2550 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2702 0.4200 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 0.3214 2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8099 -1.5331 0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3542 -1.5991 3.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0377 -3.4032 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5092 -4.9168 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8492 -4.0308 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1275 -3.3336 4.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2213 -5.5921 4.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0320 -4.9995 6.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9750 -7.8315 6.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3699 -8.6945 5.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4480 -7.3805 4.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1383 -6.4436 8.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4280 -8.9724 8.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 -9.4624 7.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8868 -9.7493 9.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4841 -8.0934 8.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9019 -8.2168 11.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2018 -9.7237 11.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6726 -8.1445 13.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8984 -6.0860 12.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6851 -9.4253 12.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2453 -7.8223 13.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9783 -8.5937 12.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2335 -9.9802 11.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0621 -8.7461 10.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4035 -6.0012 10.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1408 -6.2305 12.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2253 -6.4483 10.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9172 9.5635 -6.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7401 9.1104 -6.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5182 8.7286 -7.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0551 6.3179 -7.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0285 5.3398 -6.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2543 5.7364 -7.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2098 7.4143 -6.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1531 6.8106 -4.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7943 5.1212 -4.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4145 6.5470 -5.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3009 4.1825 -5.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1458 4.6355 -7.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6319 3.5899 -5.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4029 5.3934 -3.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1311 6.5024 -3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8718 3.4597 -3.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5402 4.5392 -3.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1154 4.2389 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8375 5.4077 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1953 3.4268 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4320 3.5984 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0562 4.7055 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7816 3.0154 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8860 1.7864 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7474 1.7834 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5872 0.9652 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8435 0.9452 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6984 -0.6712 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2989 -0.6406 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9883 -1.4795 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6433 -3.2788 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9686 -2.9607 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5055 -3.8333 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6671 -2.0468 -2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6779 -0.9196 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6099 -2.6488 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 6.9878 -7.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6144 7.9472 -5.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4675 5.8463 -5.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 4.9618 -5.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4003 0.6759 -5.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4957 0.2291 -3.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8836 -3.4966 -4.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 -2.3644 -4.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7004 -2.6672 -3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0591 -2.2606 -6.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5214 -2.5759 -4.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9617 -0.9317 -6.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2384 0.3459 -4.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1782 0.3653 -7.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2257 1.4004 -6.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0221 1.2804 -3.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1098 2.5603 -3.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5226 2.6225 -4.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8411 1.6581 -7.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3372 2.6293 -5.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2101 2.9546 -6.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
31 32 1 0 0 0 0
36 35 1 0 0 0 0
27 26 2 0 0 0 0
8 42 1 0 0 0 0
7 62 1 0 0 0 0
62 61 1 0 0 0 0
61 43 1 0 0 0 0
43 42 1 0 0 0 0
35 33 1 0 0 0 0
43 45 1 6 0 0 0
26 25 1 0 0 0 0
45 46 1 0 0 0 0
27 28 1 0 0 0 0
46 47 1 0 0 0 0
31 39 1 0 0 0 0
47 48 1 0 0 0 0
22 23 1 0 0 0 0
48 50 1 0 0 0 0
25 24 2 0 0 0 0
50 51 1 0 0 0 0
39 40 1 1 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
39 41 1 0 0 0 0
53 55 1 0 0 0 0
24 22 1 0 0 0 0
55 56 1 0 0 0 0
33 34 1 6 0 0 0
4 3 1 0 0 0 0
31 30 1 6 0 0 0
3 2 2 0 0 0 0
36 37 1 0 0 0 0
2 1 1 0 0 0 0
22 21 2 0 0 0 0
2 63 1 0 0 0 0
16 17 1 0 0 0 0
63 64 2 0 0 0 0
65 64 1 1 0 0 0
65 73 1 0 0 0 0
15 4 1 0 0 0 0
38 36 1 0 0 0 0
21 20 1 0 0 0 0
30 29 2 0 0 0 0
73 72 1 0 0 0 0
72 70 1 0 0 0 0
70 69 1 0 0 0 0
69 67 1 0 0 0 0
67 65 1 0 0 0 0
65 66 1 0 0 0 0
20 19 2 0 0 0 0
15 14 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
48 49 1 0 0 0 0
13 14 1 0 0 0 0
53 54 1 0 0 0 0
13 6 2 0 0 0 0
56 57 1 0 0 0 0
38 39 1 0 0 0 0
57 58 1 0 0 0 0
19 18 1 0 0 0 0
58 59 1 0 0 0 0
29 27 1 0 0 0 0
58 60 1 0 0 0 0
18 16 2 0 0 0 0
43 44 1 0 0 0 0
13 11 1 0 0 0 0
11 12 1 0 0 0 0
6 7 1 0 0 0 0
9 10 1 0 0 0 0
8 9 1 0 0 0 0
73 74 1 1 0 0 0
9 11 2 0 0 0 0
73 75 1 0 0 0 0
8 7 2 0 0 0 0
4 80 1 1 0 0 0
16 15 1 0 0 0 0
15 89 1 6 0 0 0
33 31 1 0 0 0 0
70 71 1 0 0 0 0
33 32 1 0 0 0 0
67 68 1 1 0 0 0
67 66 1 0 0 0 0
38115 1 0 0 0 0
38116 1 0 0 0 0
36113 1 1 0 0 0
35111 1 0 0 0 0
35112 1 0 0 0 0
30107 1 0 0 0 0
29106 1 0 0 0 0
26102 1 0 0 0 0
25101 1 0 0 0 0
24100 1 0 0 0 0
21 96 1 0 0 0 0
20 95 1 0 0 0 0
19 94 1 0 0 0 0
18 93 1 0 0 0 0
28103 1 0 0 0 0
28104 1 0 0 0 0
28105 1 0 0 0 0
23 97 1 0 0 0 0
23 98 1 0 0 0 0
23 99 1 0 0 0 0
40117 1 0 0 0 0
40118 1 0 0 0 0
40119 1 0 0 0 0
41120 1 0 0 0 0
41121 1 0 0 0 0
41122 1 0 0 0 0
34108 1 0 0 0 0
34109 1 0 0 0 0
34110 1 0 0 0 0
37114 1 0 0 0 0
17 90 1 0 0 0 0
17 91 1 0 0 0 0
17 92 1 0 0 0 0
5 81 1 0 0 0 0
5 82 1 0 0 0 0
62161 1 0 0 0 0
62162 1 0 0 0 0
61159 1 0 0 0 0
61160 1 0 0 0 0
45126 1 0 0 0 0
45127 1 0 0 0 0
46128 1 0 0 0 0
46129 1 0 0 0 0
47130 1 0 0 0 0
47131 1 0 0 0 0
48132 1 6 0 0 0
50136 1 0 0 0 0
50137 1 0 0 0 0
51138 1 0 0 0 0
51139 1 0 0 0 0
52140 1 0 0 0 0
52141 1 0 0 0 0
53142 1 6 0 0 0
55146 1 0 0 0 0
55147 1 0 0 0 0
56148 1 0 0 0 0
56149 1 0 0 0 0
3 79 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
63163 1 0 0 0 0
64164 1 0 0 0 0
72172 1 0 0 0 0
72173 1 0 0 0 0
70170 1 6 0 0 0
69168 1 0 0 0 0
69169 1 0 0 0 0
49133 1 0 0 0 0
49134 1 0 0 0 0
49135 1 0 0 0 0
54143 1 0 0 0 0
54144 1 0 0 0 0
54145 1 0 0 0 0
57150 1 0 0 0 0
57151 1 0 0 0 0
58152 1 1 0 0 0
59153 1 0 0 0 0
59154 1 0 0 0 0
59155 1 0 0 0 0
60156 1 0 0 0 0
60157 1 0 0 0 0
60158 1 0 0 0 0
44123 1 0 0 0 0
44124 1 0 0 0 0
44125 1 0 0 0 0
12 86 1 0 0 0 0
12 87 1 0 0 0 0
12 88 1 0 0 0 0
10 83 1 0 0 0 0
10 84 1 0 0 0 0
10 85 1 0 0 0 0
74174 1 0 0 0 0
74175 1 0 0 0 0
74176 1 0 0 0 0
75177 1 0 0 0 0
75178 1 0 0 0 0
75179 1 0 0 0 0
71171 1 0 0 0 0
68165 1 0 0 0 0
68166 1 0 0 0 0
68167 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025425
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]2(O[C@@]2(\C([H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C([H])([H])[H])[C@@]2([H])OC3=C(C4=C(O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])C(=C3C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]2([H])C(\[H])=C(/C(/[H])=C(\[H])[C@@]23O[C@]2(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C69H104O6/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-36-65(15)37-35-58-59-41-55(40-51(7)34-39-69-64(13,14)43-57(71)45-67(69,17)75-69)60(72-61(59)53(9)54(10)62(58)73-65)52(8)32-19-18-25-47(3)27-22-30-50(6)33-38-68-63(11,12)42-56(70)44-66(68,16)74-68/h18-19,22,25,27,30,32-34,38-40,46,48-49,55-57,60,70-71H,20-21,23-24,26,28-29,31,35-37,41-45H2,1-17H3/b19-18+,27-22+,38-33+,39-34+,47-25+,50-30+,51-40-,52-32+/t48-,49-,55-,56-,57-,60+,65+,66+,67+,68-,69-/m0/s1
> <INCHI_KEY>
QDELACDYEWPQLV-AMKJRYBBSA-N
> <FORMULA>
C69H104O6
> <MOLECULAR_WEIGHT>
1029.585
> <EXACT_MASS>
1028.783291069
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
179
> <JCHEM_AVERAGE_POLARIZABILITY>
127.04461388209224
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E)-12-[(4R,5S,12R)-4-[(1Z,3E)-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dien-1-yl]-8,9,12-trimethyl-12-[(4S,8S)-4,8,12-trimethyltridecyl]-6,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-5-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
> <ALOGPS_LOGP>
10.37
> <JCHEM_LOGP>
17.01743834366667
> <ALOGPS_LOGS>
-7.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.4407140297752
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.838654038447238
> <JCHEM_PKA_STRONGEST_BASIC>
-2.737702203477525
> <JCHEM_POLAR_SURFACE_AREA>
83.98
> <JCHEM_REFRACTIVITY>
322.3893999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.39e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E)-12-[(4R,5S,12R)-4-[(1Z,3E)-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dien-1-yl]-8,9,12-trimethyl-12-[(4S,8S)-4,8,12-trimethyltridecyl]-6,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-5-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025425 (Pittosporumxanthin A1)
RDKit 3D
179185 0 0 0 0 0 0 0 0999 V2000
5.1484 -0.3375 -3.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1288 0.7744 -3.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2529 1.7452 -2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 3.0002 -2.1362 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0362 3.8052 -3.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0196 4.8837 -3.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6765 5.8366 -4.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6592 6.7656 -3.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0619 6.8482 -2.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9572 7.9212 -2.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3951 5.8914 -1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2438 5.9307 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3618 4.9126 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 4.0313 -0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2143 2.7755 -1.2357 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5215 2.0211 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4581 2.7309 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9463 0.8222 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1253 -0.0182 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4900 -1.1909 1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6700 -2.0196 2.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0920 -3.2105 3.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1301 -3.9217 2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4178 -3.8668 4.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9306 -5.0375 4.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 -5.6046 6.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8943 -6.7642 6.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0892 -7.7113 5.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4247 -7.1379 7.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -8.2411 8.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6835 -8.6024 9.9722 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2026 -9.9350 10.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 -8.9034 10.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0595 -9.0607 8.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9523 -8.7273 11.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1918 -7.9505 12.4337 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3352 -6.5536 12.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7222 -8.3593 12.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9081 -8.1137 11.2170 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4170 -8.9025 11.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5434 -6.6162 11.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 7.6377 -4.7479 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5417 7.4278 -6.1179 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2952 8.7775 -6.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3133 6.3271 -6.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8466 6.4138 -6.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3605 5.9971 -5.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8684 5.6911 -5.2361 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2542 4.4529 -6.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3169 5.5495 -3.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6271 4.4196 -2.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0357 4.4107 -1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 3.3572 -0.6828 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3920 3.6838 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7575 1.9271 -0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7961 0.8397 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3876 -0.5573 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4195 -1.6919 -0.3229 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1787 -3.0176 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2806 -1.8296 -1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0412 7.1091 -6.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3816 5.8599 -5.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0800 0.6414 -4.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8005 0.3386 -4.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7437 0.0323 -5.0727 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0353 -0.8310 -6.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 -1.4416 -5.1351 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0412 -2.5476 -4.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1219 -1.8079 -5.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0933 -0.6334 -5.6140 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5865 -0.3732 -4.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 0.6119 -6.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0025425 (Pittosporumxanthin A1)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 5.148 -0.338 -3.433 0.00 0.00 C+0 HETATM 2 C UNK 0 4.129 0.774 -3.351 0.00 0.00 C+0 HETATM 3 C UNK 0 4.253 1.745 -2.424 0.00 0.00 C+0 HETATM 4 C UNK 0 3.444 3.000 -2.136 0.00 0.00 C+0 HETATM 5 C UNK 0 3.036 3.805 -3.375 0.00 0.00 C+0 HETATM 6 C UNK 0 2.020 4.884 -3.083 0.00 0.00 C+0 HETATM 7 C UNK 0 1.677 5.837 -4.071 0.00 0.00 C+0 HETATM 8 C UNK 0 0.659 6.766 -3.804 0.00 0.00 C+0 HETATM 9 C UNK 0 0.062 6.848 -2.530 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.957 7.921 -2.232 0.00 0.00 C+0 HETATM 11 C UNK 0 0.395 5.891 -1.548 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.244 5.931 -0.181 0.00 0.00 C+0 HETATM 13 C UNK 0 1.362 4.913 -1.844 0.00 0.00 C+0 HETATM 14 O UNK 0 1.648 4.031 -0.836 0.00 0.00 O+0 HETATM 15 C UNK 0 2.214 2.776 -1.236 0.00 0.00 C+0 HETATM 16 C UNK 0 2.522 2.021 0.066 0.00 0.00 C+0 HETATM 17 C UNK 0 3.458 2.731 1.014 0.00 0.00 C+0 HETATM 18 C UNK 0 1.946 0.822 0.300 0.00 0.00 C+0 HETATM 19 C UNK 0 2.125 -0.018 1.467 0.00 0.00 C+0 HETATM 20 C UNK 0 1.490 -1.191 1.627 0.00 0.00 C+0 HETATM 21 C UNK 0 1.670 -2.020 2.804 0.00 0.00 C+0 HETATM 22 C UNK 0 1.092 -3.211 3.072 0.00 0.00 C+0 HETATM 23 C UNK 0 0.130 -3.922 2.153 0.00 0.00 C+0 HETATM 24 C UNK 0 1.418 -3.867 4.343 0.00 0.00 C+0 HETATM 25 C UNK 0 0.931 -5.037 4.791 0.00 0.00 C+0 HETATM 26 C UNK 0 1.317 -5.605 6.069 0.00 0.00 C+0 HETATM 27 C UNK 0 0.894 -6.764 6.618 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.089 -7.711 5.976 0.00 0.00 C+0 HETATM 29 C UNK 0 1.425 -7.138 7.931 0.00 0.00 C+0 HETATM 30 C UNK 0 1.127 -8.241 8.640 0.00 0.00 C+0 HETATM 31 C UNK 0 1.684 -8.602 9.972 0.00 0.00 C+0 HETATM 32 O UNK 0 2.203 -9.935 10.162 0.00 0.00 O+0 HETATM 33 C UNK 0 3.196 -8.903 10.070 0.00 0.00 C+0 HETATM 34 C UNK 0 4.059 -9.061 8.848 0.00 0.00 C+0 HETATM 35 C UNK 0 3.952 -8.727 11.364 0.00 0.00 C+0 HETATM 36 C UNK 0 3.192 -7.950 12.434 0.00 0.00 C+0 HETATM 37 O UNK 0 3.335 -6.554 12.195 0.00 0.00 O+0 HETATM 38 C UNK 0 1.722 -8.359 12.519 0.00 0.00 C+0 HETATM 39 C UNK 0 0.908 -8.114 11.217 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.417 -8.902 11.341 0.00 0.00 C+0 HETATM 41 C UNK 0 0.543 -6.616 11.101 0.00 0.00 C+0 HETATM 42 O UNK 0 0.178 7.638 -4.748 0.00 0.00 O+0 HETATM 43 C UNK 0 0.542 7.428 -6.118 0.00 0.00 C+0 HETATM 44 C UNK 0 0.295 8.777 -6.814 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.313 6.327 -6.809 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.847 6.414 -6.698 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.361 5.997 -5.318 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.868 5.691 -5.236 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.254 4.453 -6.050 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.317 5.550 -3.760 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.627 4.420 -2.982 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.036 4.411 -1.504 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.258 3.357 -0.683 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.392 3.684 0.810 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.757 1.927 -0.978 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.796 0.840 -0.481 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.388 -0.557 -0.703 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.420 -1.692 -0.323 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.179 -3.018 -0.229 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.281 -1.830 -1.334 0.00 0.00 C+0 HETATM 61 C UNK 0 2.041 7.109 -6.207 0.00 0.00 C+0 HETATM 62 C UNK 0 2.382 5.860 -5.404 0.00 0.00 C+0 HETATM 63 C UNK 0 3.080 0.641 -4.344 0.00 0.00 C+0 HETATM 64 C UNK 0 1.801 0.339 -4.069 0.00 0.00 C+0 HETATM 65 C UNK 0 0.744 0.032 -5.073 0.00 0.00 C+0 HETATM 66 O UNK 0 1.035 -0.831 -6.190 0.00 0.00 O+0 HETATM 67 C UNK 0 0.275 -1.442 -5.135 0.00 0.00 C+0 HETATM 68 C UNK 0 1.041 -2.548 -4.461 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.122 -1.808 -5.572 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.093 -0.633 -5.614 0.00 0.00 C+0 HETATM 71 O UNK 0 -2.587 -0.373 -4.305 0.00 0.00 O+0 HETATM 72 C UNK 0 -1.466 0.612 -6.231 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.232 1.163 -5.461 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.697 1.945 -4.214 0.00 0.00 C+0 HETATM 75 C UNK 0 0.474 2.159 -6.409 0.00 0.00 C+0 HETATM 76 H UNK 0 4.669 -1.311 -3.278 0.00 0.00 H+0 HETATM 77 H UNK 0 5.935 -0.236 -2.677 0.00 0.00 H+0 HETATM 78 H UNK 0 5.636 -0.342 -4.414 0.00 0.00 H+0 HETATM 79 H UNK 0 5.097 1.650 -1.737 0.00 0.00 H+0 HETATM 80 H UNK 0 4.125 3.672 -1.589 0.00 0.00 H+0 HETATM 81 H UNK 0 2.596 3.162 -4.138 0.00 0.00 H+0 HETATM 82 H UNK 0 3.943 4.249 -3.803 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.964 7.493 -2.228 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.935 8.738 -2.960 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.757 8.381 -1.258 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.238 4.951 0.307 0.00 0.00 H+0 HETATM 87 H UNK 0 0.289 6.642 0.457 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.297 6.223 -0.243 0.00 0.00 H+0 HETATM 89 H UNK 0 1.438 2.234 -1.791 0.00 0.00 H+0 HETATM 90 H UNK 0 3.120 3.756 1.199 0.00 0.00 H+0 HETATM 91 H UNK 0 4.468 2.772 0.596 0.00 0.00 H+0 HETATM 92 H UNK 0 3.534 2.255 1.994 0.00 0.00 H+0 HETATM 93 H UNK 0 1.270 0.420 -0.454 0.00 0.00 H+0 HETATM 94 H UNK 0 2.805 0.321 2.241 0.00 0.00 H+0 HETATM 95 H UNK 0 0.810 -1.533 0.856 0.00 0.00 H+0 HETATM 96 H UNK 0 2.354 -1.599 3.542 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.038 -3.403 1.208 0.00 0.00 H+0 HETATM 98 H UNK 0 0.509 -4.917 1.894 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.849 -4.031 2.632 0.00 0.00 H+0 HETATM 100 H UNK 0 2.127 -3.334 4.976 0.00 0.00 H+0 HETATM 101 H UNK 0 0.221 -5.592 4.188 0.00 0.00 H+0 HETATM 102 H UNK 0 2.032 -5.000 6.628 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.975 -7.832 6.609 0.00 0.00 H+0 HETATM 104 H UNK 0 0.370 -8.694 5.822 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.448 -7.380 4.999 0.00 0.00 H+0 HETATM 106 H UNK 0 2.138 -6.444 8.376 0.00 0.00 H+0 HETATM 107 H UNK 0 0.428 -8.972 8.244 0.00 0.00 H+0 HETATM 108 H UNK 0 3.509 -9.462 7.992 0.00 0.00 H+0 HETATM 109 H UNK 0 4.887 -9.749 9.052 0.00 0.00 H+0 HETATM 110 H UNK 0 4.484 -8.093 8.562 0.00 0.00 H+0 HETATM 111 H UNK 0 4.902 -8.217 11.161 0.00 0.00 H+0 HETATM 112 H UNK 0 4.202 -9.724 11.751 0.00 0.00 H+0 HETATM 113 H UNK 0 3.673 -8.145 13.400 0.00 0.00 H+0 HETATM 114 H UNK 0 2.898 -6.086 12.928 0.00 0.00 H+0 HETATM 115 H UNK 0 1.685 -9.425 12.782 0.00 0.00 H+0 HETATM 116 H UNK 0 1.245 -7.822 13.349 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.978 -8.594 12.231 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.234 -9.980 11.418 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.062 -8.746 10.470 0.00 0.00 H+0 HETATM 120 H UNK 0 1.403 -6.001 10.822 0.00 0.00 H+0 HETATM 121 H UNK 0 0.141 -6.231 12.045 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.225 -6.448 10.338 0.00 0.00 H+0 HETATM 123 H UNK 0 0.917 9.563 -6.369 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.740 9.110 -6.686 0.00 0.00 H+0 HETATM 125 H UNK 0 0.518 8.729 -7.885 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.055 6.318 -7.877 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.029 5.340 -6.431 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.254 5.736 -7.456 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.210 7.414 -6.952 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.153 6.811 -4.619 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.794 5.121 -4.983 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.415 6.547 -5.654 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.301 4.183 -5.874 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.146 4.636 -7.123 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.632 3.590 -5.793 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.403 5.393 -3.729 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.131 6.502 -3.248 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.872 3.460 -3.446 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.540 4.539 -3.031 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.115 4.239 -1.415 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.837 5.408 -1.091 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.195 3.427 -0.947 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.432 3.598 1.143 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.056 4.705 1.016 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.782 3.015 1.424 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.886 1.786 -2.056 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.747 1.783 -0.526 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.587 0.965 0.586 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.843 0.945 -1.010 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.698 -0.671 -1.749 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.299 -0.641 -0.097 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.988 -1.480 0.663 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.643 -3.279 -1.186 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.969 -2.961 0.528 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.506 -3.833 0.055 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.667 -2.047 -2.335 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.678 -0.920 -1.393 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.610 -2.649 -1.055 0.00 0.00 H+0 HETATM 159 H UNK 0 2.367 6.988 -7.246 0.00 0.00 H+0 HETATM 160 H UNK 0 2.614 7.947 -5.786 0.00 0.00 H+0 HETATM 161 H UNK 0 3.467 5.846 -5.258 0.00 0.00 H+0 HETATM 162 H UNK 0 2.115 4.962 -5.971 0.00 0.00 H+0 HETATM 163 H UNK 0 3.400 0.676 -5.384 0.00 0.00 H+0 HETATM 164 H UNK 0 1.496 0.229 -3.031 0.00 0.00 H+0 HETATM 165 H UNK 0 0.884 -3.497 -4.985 0.00 0.00 H+0 HETATM 166 H UNK 0 2.120 -2.364 -4.445 0.00 0.00 H+0 HETATM 167 H UNK 0 0.700 -2.667 -3.429 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.059 -2.261 -6.570 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.521 -2.576 -4.898 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.962 -0.932 -6.213 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.238 0.346 -4.373 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.178 0.365 -7.263 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.226 1.400 -6.306 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.022 1.280 -3.408 0.00 0.00 H+0 HETATM 175 H UNK 0 0.110 2.560 -3.805 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.523 2.623 -4.454 0.00 0.00 H+0 HETATM 177 H UNK 0 0.841 1.658 -7.312 0.00 0.00 H+0 HETATM 178 H UNK 0 1.337 2.629 -5.932 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.210 2.955 -6.723 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 3 1 63 CONECT 3 4 2 79 CONECT 4 3 15 5 80 CONECT 5 4 6 81 82 CONECT 6 5 13 7 CONECT 7 62 6 8 CONECT 8 42 9 7 CONECT 9 10 8 11 CONECT 10 9 83 84 85 CONECT 11 13 12 9 CONECT 12 11 86 87 88 CONECT 13 14 6 11 CONECT 14 15 13 CONECT 15 4 14 16 89 CONECT 16 17 18 15 CONECT 17 16 90 91 92 CONECT 18 19 16 93 CONECT 19 20 18 94 CONECT 20 21 19 95 CONECT 21 22 20 96 CONECT 22 23 24 21 CONECT 23 22 97 98 99 CONECT 24 25 22 100 CONECT 25 26 24 101 CONECT 26 27 25 102 CONECT 27 26 28 29 CONECT 28 27 103 104 105 CONECT 29 30 27 106 CONECT 30 31 29 107 CONECT 31 32 39 30 33 CONECT 32 31 33 CONECT 33 35 34 31 32 CONECT 34 33 108 109 110 CONECT 35 36 33 111 112 CONECT 36 35 37 38 113 CONECT 37 36 114 CONECT 38 36 39 115 116 CONECT 39 31 40 41 38 CONECT 40 39 117 118 119 CONECT 41 39 120 121 122 CONECT 42 8 43 CONECT 43 61 42 45 44 CONECT 44 43 123 124 125 CONECT 45 43 46 126 127 CONECT 46 45 47 128 129 CONECT 47 46 48 130 131 CONECT 48 47 50 49 132 CONECT 49 48 133 134 135 CONECT 50 48 51 136 137 CONECT 51 50 52 138 139 CONECT 52 51 53 140 141 CONECT 53 52 55 54 142 CONECT 54 53 143 144 145 CONECT 55 53 56 146 147 CONECT 56 55 57 148 149 CONECT 57 56 58 150 151 CONECT 58 57 59 60 152 CONECT 59 58 153 154 155 CONECT 60 58 156 157 158 CONECT 61 62 43 159 160 CONECT 62 7 61 161 162 CONECT 63 2 64 163 CONECT 64 63 65 164 CONECT 65 64 73 67 66 CONECT 66 65 67 CONECT 67 69 65 68 66 CONECT 68 67 165 166 167 CONECT 69 70 67 168 169 CONECT 70 72 69 71 170 CONECT 71 70 171 CONECT 72 73 70 172 173 CONECT 73 65 72 74 75 CONECT 74 73 174 175 176 CONECT 75 73 177 178 179 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 3 CONECT 80 4 CONECT 81 5 CONECT 82 5 CONECT 83 10 CONECT 84 10 CONECT 85 10 CONECT 86 12 CONECT 87 12 CONECT 88 12 CONECT 89 15 CONECT 90 17 CONECT 91 17 CONECT 92 17 CONECT 93 18 CONECT 94 19 CONECT 95 20 CONECT 96 21 CONECT 97 23 CONECT 98 23 CONECT 99 23 CONECT 100 24 CONECT 101 25 CONECT 102 26 CONECT 103 28 CONECT 104 28 CONECT 105 28 CONECT 106 29 CONECT 107 30 CONECT 108 34 CONECT 109 34 CONECT 110 34 CONECT 111 35 CONECT 112 35 CONECT 113 36 CONECT 114 37 CONECT 115 38 CONECT 116 38 CONECT 117 40 CONECT 118 40 CONECT 119 40 CONECT 120 41 CONECT 121 41 CONECT 122 41 CONECT 123 44 CONECT 124 44 CONECT 125 44 CONECT 126 45 CONECT 127 45 CONECT 128 46 CONECT 129 46 CONECT 130 47 CONECT 131 47 CONECT 132 48 CONECT 133 49 CONECT 134 49 CONECT 135 49 CONECT 136 50 CONECT 137 50 CONECT 138 51 CONECT 139 51 CONECT 140 52 CONECT 141 52 CONECT 142 53 CONECT 143 54 CONECT 144 54 CONECT 145 54 CONECT 146 55 CONECT 147 55 CONECT 148 56 CONECT 149 56 CONECT 150 57 CONECT 151 57 CONECT 152 58 CONECT 153 59 CONECT 154 59 CONECT 155 59 CONECT 156 60 CONECT 157 60 CONECT 158 60 CONECT 159 61 CONECT 160 61 CONECT 161 62 CONECT 162 62 CONECT 163 63 CONECT 164 64 CONECT 165 68 CONECT 166 68 CONECT 167 68 CONECT 168 69 CONECT 169 69 CONECT 170 70 CONECT 171 71 CONECT 172 72 CONECT 173 72 CONECT 174 74 CONECT 175 74 CONECT 176 74 CONECT 177 75 CONECT 178 75 CONECT 179 75 MASTER 0 0 0 0 0 0 0 0 179 0 370 0 END SMILES for NP0025425 (Pittosporumxanthin A1)[H]O[C@]1([H])C([H])([H])[C@]2(O[C@@]2(\C([H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C([H])([H])[H])[C@@]2([H])OC3=C(C4=C(O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])C(=C3C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]2([H])C(\[H])=C(/C(/[H])=C(\[H])[C@@]23O[C@]2(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H] INCHI for NP0025425 (Pittosporumxanthin A1)InChI=1S/C69H104O6/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-36-65(15)37-35-58-59-41-55(40-51(7)34-39-69-64(13,14)43-57(71)45-67(69,17)75-69)60(72-61(59)53(9)54(10)62(58)73-65)52(8)32-19-18-25-47(3)27-22-30-50(6)33-38-68-63(11,12)42-56(70)44-66(68,16)74-68/h18-19,22,25,27,30,32-34,38-40,46,48-49,55-57,60,70-71H,20-21,23-24,26,28-29,31,35-37,41-45H2,1-17H3/b19-18+,27-22+,38-33+,39-34+,47-25+,50-30+,51-40-,52-32+/t48-,49-,55-,56-,57-,60+,65+,66+,67+,68-,69-/m0/s1 3D Structure for NP0025425 (Pittosporumxanthin A1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C69H104O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1029.5850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1028.78329 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E)-12-[(4R,5S,12R)-4-[(1Z,3E)-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dien-1-yl]-8,9,12-trimethyl-12-[(4S,8S)-4,8,12-trimethyltridecyl]-6,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-5-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E)-12-[(4R,5S,12R)-4-[(1Z,3E)-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dien-1-yl]-8,9,12-trimethyl-12-[(4S,8S)-4,8,12-trimethyltridecyl]-6,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-5-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]1([H])C([H])([H])[C@]2(O[C@@]2(\C([H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C([H])([H])[H])[C@@]2([H])OC3=C(C4=C(O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])C(=C3C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]2([H])C(\[H])=C(/C(/[H])=C(\[H])[C@@]23O[C@]2(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H104O6/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-36-65(15)37-35-58-59-41-55(40-51(7)34-39-69-64(13,14)43-57(71)45-67(69,17)75-69)60(72-61(59)53(9)54(10)62(58)73-65)52(8)32-19-18-25-47(3)27-22-30-50(6)33-38-68-63(11,12)42-56(70)44-66(68,16)74-68/h18-19,22,25,27,30,32-34,38-40,46,48-49,55-57,60,70-71H,20-21,23-24,26,28-29,31,35-37,41-45H2,1-17H3/b19-18+,27-22+,38-33+,39-34+,47-25+,50-30+,51-40-,52-32+/t48-,49-,55-,56-,57-,60+,65+,66+,67+,68-,69-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QDELACDYEWPQLV-AMKJRYBBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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